(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C32H39N9O3S — CID 166613001

About (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166613001) has the molecular formula C32H39N9O3S and a molecular weight of 629.79 g/mol. Its IUPAC name is (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

• Compound Name: (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166613001
• Molecular Formula: C32H39N9O3S
• Molecular Weight: 629.79 g/mol
• Exact Mass: 629.29
• IUPAC Name: (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• SMILES: CSCC[C@@H]1NC(=O)CCCN(C(=O)c2ccccc2-n2cncn2)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O
• InChI: InChI=1S/C32H39N9O3S/c1-22(2)28-30-37-29(23-10-5-4-6-11-23)38-40(30)18-17-39(16-9-14-27(42)35-25(15-19-45-3)31(43)36-28)32(44)24-12-7-8-13-26(24)41-21-33-20-34-41/h4-8,10-13,20-22,25,28H,9,14-19H2,1-3H3,(H,35,42)(H,36,43)/t25-,28+/m0/s1
• InChIKey: ALHUWFIMHWBBCP-LBNVMWSVSA-N
• XLogP: 3.51
• TPSA: 139.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.79
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The IUPAC name of (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166613001) is (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

What is the SMILES notation for (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The canonical SMILES for (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is CSCC[C@@H]1NC(=O)CCCN(C(=O)c2ccccc2-n2cncn2)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O.

What is the InChIKey of (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The InChIKey is ALHUWFIMHWBBCP-LBNVMWSVSA-N. The full InChI is InChI=1S/C32H39N9O3S/c1-22(2)28-30-37-29(23-10-5-4-6-11-23)38-40(30)18-17-39(16-9-14-27(42)35-25(15-19-45-3)31(43)36-28)32(44)24-12-7-8-13-26(24)41-21-33-20-34-41/h4-8,10-13,20-22,25,28H,9,14-19H2,1-3H3,(H,35,42)(H,36,43)/t25-,28+/m0/s1.

What are the key properties of (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 629.79 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166613001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).