(4S)-4-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid

C39H66N10O12S2 — CID 11586067

About (4S)-4-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid

(4S)-4-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 11586067) has the molecular formula C39H66N10O12S2 and a molecular weight of 931.15 g/mol. Its IUPAC name is (4S)-4-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 11586067
• Molecular Formula: C39H66N10O12S2
• Molecular Weight: 931.15 g/mol
• Exact Mass: 930.43
• IUPAC Name: (4S)-4-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=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/C39H66N10O12S2/c1-7-20(4)30-38(60)46-25(34(56)43-23(32(41)54)13-14-28(52)53)17-62-63-18-26(35(57)48-31(21(5)50)39(61)49-16-10-12-27(49)36(58)47-30)45-33(55)24(11-8-9-15-40)44-37(59)29(19(2)3)42-22(6)51/h19-21,23-27,29-31,50H,7-18,40H2,1-6H3,(H2,41,54)(H,42,51)(H,43,56)(H,44,59)(H,45,55)(H,46,60)(H,47,58)(H,48,57)(H,52,53)/t20-,21+,23-,24-,25-,26-,27+,29-,30-,31-/m0/s1
• InChIKey: WOXNAQLNIXJWNA-YNJUKTJOSA-N
• XLogP: -2.65
• TPSA: 350.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.15
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid (CID 11586067) is (4S)-4-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=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-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is WOXNAQLNIXJWNA-YNJUKTJOSA-N. The full InChI is InChI=1S/C39H66N10O12S2/c1-7-20(4)30-38(60)46-25(34(56)43-23(32(41)54)13-14-28(52)53)17-62-63-18-26(35(57)48-31(21(5)50)39(61)49-16-10-12-27(49)36(58)47-30)45-33(55)24(11-8-9-15-40)44-37(59)29(19(2)3)42-22(6)51/h19-21,23-27,29-31,50H,7-18,40H2,1-6H3,(H2,41,54)(H,42,51)(H,43,56)(H,44,59)(H,45,55)(H,46,60)(H,47,58)(H,48,57)(H,52,53)/t20-,21+,23-,24-,25-,26-,27+,29-,30-,31-/m0/s1.

What are the key properties of (4S)-4-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid?

(4S)-4-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 931.15 g/mol, XLogP of -2.65, 19 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(3S,6R,11R,14S,17R)-6-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-14-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,13,16-tetraoxo-8,9-dithia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 11586067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).