CAS 99291-20-0

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Also known as: 99291-20-0, V-9-m cholecystokinin nonapeptide, V-9-m, Val-pro-val-glu-ala-val-asp-pro-met, (4s)-4-[[(2s)-2-[[1-[(2s)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[[(2s)-1-[[(2s)-1-[[(2s)-3-carboxy-1-[(2s)-2-[[(1s)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid, (4s)-4-[[(2s)-2-[[(2s)-1-[(2s)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[[(2s)-1-[[(2s)-1-[[(2s)-3-carboxy-1-[(2s)-2-[[(1s)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Molecular Formula

C₄₂H₆₉N₉O₁₄S

Molecular Weight

956.1 g/mol

InChI Key

AIKMAJWJXJPJNB-MHJJKFOESA-N

1 2D Structure

CAS 99291-20-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-4-[[(2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C42H69N9O14S/c1-20(2)31(43)41(63)51-17-10-12-28(51)37(59)49-33(22(5)6)38(60)45-24(13-14-29(52)53)35(57)44-23(7)34(56)48-32(21(3)4)39(61)47-26(19-30(54)55)40(62)50-16-9-11-27(50)36(58)46-25(42(64)65)15-18-66-8/h20-28,31-33H,9-19,43H2,1-8H3,(H,44,57)(H,45,60)(H,46,58)(H,47,61)(H,48,56)(H,49,59)(H,52,53)(H,54,55)(H,64,65)/t23-,24-,25-,26-,27-,28?,31-,32-,33-/m0/s1

2.1.3 InChI Key

AIKMAJWJXJPJNB-MHJJKFOESA-N

2.1.4 Canonical SMILES

CC(C)C(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(CCSC)C(=O)O)N

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C2CCCN2C(=O)[C@H](C(C)C)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. V-9-m

2. V-9-m Cholecystokinin Nonapeptide

3. Val-pro-val-glu-ala-val-asp-pro-met

2.2.2 Depositor-Supplied Synonyms

1. 99291-20-0

2. V-9-m Cholecystokinin Nonapeptide

3. V-9-m

4. Val-pro-val-glu-ala-val-asp-pro-met

5. (4s)-4-[[(2s)-2-[[1-[(2s)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[[(2s)-1-[[(2s)-1-[[(2s)-3-carboxy-1-[(2s)-2-[[(1s)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic Acid

6. (4s)-4-[[(2s)-2-[[(2s)-1-[(2s)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[[(2s)-1-[[(2s)-1-[[(2s)-3-carboxy-1-[(2s)-2-[[(1s)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic Acid

7. L-methionine, N-(1-(n-(n-(n-(n-(n-(1-l-valyl-l-prolyl)-l-valyl)-l-alpha-glutamyl)-l-alanyl)-l-valyl)-l-alpha-aspartyl)-l-prolyl)-

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₆₉N₉O₁₄S
Molecular Weight	956.1 g/mol
XLogP3	-2.3
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	26
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	378
Heavy Atom Count	66
Formal Charge	0
Complexity	1800
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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