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Chemistry

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Also known as: Hy-106377a, Cs-0094069, Bio-11006 acetate salt (901117-03-1 free base), (2s)-2-[[(2s)-2-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoic acid;acetic acid

Molecular Formula

C₄₈H₇₉N₁₃O₁₇

Molecular Weight

1110.2 g/mol

InChI Key

JIUQUNINUKJRLL-VCALXALKSA-N

1 2D Structure

BIO-11006

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoic acid;acetic acid

2.1.2 InChI

InChI=1S/C46H75N13O15.C2H4O2/c1-24(51-36(64)22-50-28(5)62)39(66)54-31(17-18-35(49)63)41(68)57-33(21-29-13-7-6-8-14-29)43(70)58-34(23-60)44(71)55-30(15-9-11-19-47)42(69)59-37(27(4)61)45(72)53-25(2)38(65)52-26(3)40(67)56-32(46(73)74)16-10-12-20-48;1-2(3)4/h6-8,13-14,24-27,30-34,37,60-61H,9-12,15-23,47-48H2,1-5H3,(H2,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,72)(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,73,74);1H3,(H,3,4)/t24-,25-,26-,27+,30-,31-,32-,33-,34-,37-;/m0./s1

2.1.3 InChI Key

JIUQUNINUKJRLL-VCALXALKSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)CNC(=O)C)O.CC(=O)O

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)CNC(=O)C)O.CC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Hy-106377a

2. Cs-0094069

3. Bio-11006 Acetate Salt (901117-03-1 Free Base)

4. (2s)-2-[[(2s)-2-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoic Acid;acetic Acid

2.3 Create Date

2019-07-12

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₇₉N₁₃O₁₇
Molecular Weight	1110.2 g/mol
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	35
Exact Mass	1109.57168810 g/mol
Monoisotopic Mass	1109.57168810 g/mol
Topological Polar Surface Area	501 Å²
Heavy Atom Count	78
Formal Charge	0
Complexity	1950
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2