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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 198328-30-2, Kcntatcatqrla-oh, Amylin(1-13)(human), Dap (1-13) (human), Mfcd00079793, Insulinoma amyloid peptide (1-13) (human)

Molecular Formula

C₅₄H₉₅N₁₉O₁₉S₂

Molecular Weight

1378.6 g/mol

InChI Key

NUJHDVYKOOSMFN-UOJHWKIISA-N

1 2D Structure

Amylin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-16-(2-amino-2-oxoethyl)-19-[[(2S)-2,6-diaminohexanoyl]amino]-7,13-bis[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

2.1.2 InChI

InChI=1S/C54H95N19O19S2/c1-22(2)18-32(46(84)64-25(5)53(91)92)67-44(82)30(13-11-17-61-54(59)60)65-45(83)31(14-15-36(57)77)66-51(89)39(27(7)75)71-41(79)23(3)62-48(86)34-20-93-94-21-35(69-43(81)29(56)12-9-10-16-55)49(87)68-33(19-37(58)78)47(85)73-38(26(6)74)50(88)63-24(4)42(80)72-40(28(8)76)52(90)70-34/h22-35,38-40,74-76H,9-21,55-56H2,1-8H3,(H2,57,77)(H2,58,78)(H,62,86)(H,63,88)(H,64,84)(H,65,83)(H,66,89)(H,67,82)(H,68,87)(H,69,81)(H,70,90)(H,71,79)(H,72,80)(H,73,85)(H,91,92)(H4,59,60,61)/t23-,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,38-,39-,40-/m0/s1

2.1.3 InChI Key

NUJHDVYKOOSMFN-UOJHWKIISA-N

2.1.4 Canonical SMILES

CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC(=O)N)NC(=O)C(CCCCN)N)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)C(C)O

2.1.5 Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)N)NC(=O)[C@H](CCCCN)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 198328-30-2

2. Kcntatcatqrla-oh

3. Amylin(1-13)(human)

4. Dap (1-13) (human)

5. Mfcd00079793

6. Insulinoma Amyloid Peptide (1-13) (human)

7. H-lys-cys-asn-thr-ala-thr-cys-ala-thr-gln-arg-leu-ala-oh

8. Amylin (1-13) (human) (h-lys-cys(1)-asn-thr-ala-thr-cys(1)-ala-thr-gln-arg-leu-ala-oh)

2.3 Create Date

2016-01-08

3 Chemical and Physical Properties

Molecular Formula	C₅₄H₉₅N₁₉O₁₉S₂
Molecular Weight	1378.6 g/mol
XLogP3	-9.9
Hydrogen Bond Donor Count	22
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	33
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	700
Heavy Atom Count	94
Formal Charge	0
Complexity	2700
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1