(4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid

C35H60N10O12S3 — CID 11643659

About (4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid

(4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 11643659) has the molecular formula C35H60N10O12S3 and a molecular weight of 909.12 g/mol. Its IUPAC name is (4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 11643659
• Molecular Formula: C35H60N10O12S3
• Molecular Weight: 909.12 g/mol
• Exact Mass: 908.36
• IUPAC Name: (4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CSCC[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)C(C)C)CSSC[C@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC1=O
• InChI: InChI=1S/C35H60N10O12S3/c1-17(2)27(39-19(4)47)35(57)42-21(8-6-7-12-36)30(52)44-24-16-60-59-15-23(32(54)41-20(29(37)51)9-10-26(49)50)43-31(53)22(11-13-58-5)40-25(48)14-38-34(56)28(18(3)46)45-33(24)55/h17-18,20-24,27-28,46H,6-16,36H2,1-5H3,(H2,37,51)(H,38,56)(H,39,47)(H,40,48)(H,41,54)(H,42,57)(H,43,53)(H,44,52)(H,45,55)(H,49,50)/t18-,20+,21+,22+,23-,24+,27+,28+/m1/s1
• InChIKey: GQVNILDQUGXNIF-WORHQOAGSA-N
• XLogP: -3.82
• TPSA: 359.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.12
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid (CID 11643659) is (4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid is CSCC[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)C(C)C)CSSC[C@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC1=O.

What is the InChIKey of (4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is GQVNILDQUGXNIF-WORHQOAGSA-N. The full InChI is InChI=1S/C35H60N10O12S3/c1-17(2)27(39-19(4)47)35(57)42-21(8-6-7-12-36)30(52)44-24-16-60-59-15-23(32(54)41-20(29(37)51)9-10-26(49)50)43-31(53)22(11-13-58-5)40-25(48)14-38-34(56)28(18(3)46)45-33(24)55/h17-18,20-24,27-28,46H,6-16,36H2,1-5H3,(H2,37,51)(H,38,56)(H,39,47)(H,40,48)(H,41,54)(H,42,57)(H,43,53)(H,44,52)(H,45,55)(H,49,50)/t18-,20+,21+,22+,23-,24+,27+,28+/m1/s1.

What are the key properties of (4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid?

(4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 909.12 g/mol, XLogP of -3.82, 20 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(4S,7S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 11643659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).