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

C36H42N6O5S — CID 166624329

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

(10S,13R)-10-benzyl-4-(2-benzylsulfonylbenzoyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166624329) has the molecular formula C36H42N6O5S and a molecular weight of 670.84 g/mol. Its IUPAC name is (10S,13R)-10-benzyl-4-(2-benzylsulfonylbenzoyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

• Compound Name: (10S,13R)-10-benzyl-4-(2-benzylsulfonylbenzoyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166624329
• Molecular Formula: C36H42N6O5S
• Molecular Weight: 670.84 g/mol
• Exact Mass: 670.29
• IUPAC Name: (10S,13R)-10-benzyl-4-(2-benzylsulfonylbenzoyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• SMILES: Cc1nc2n(n1)CCN(C(=O)c1ccccc1S(=O)(=O)Cc1ccccc1)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C
• InChI: InChI=1S/C36H42N6O5S/c1-25(2)33-34-37-26(3)40-42(34)22-21-41(20-12-19-32(43)38-30(35(44)39-33)23-27-13-6-4-7-14-27)36(45)29-17-10-11-18-31(29)48(46,47)24-28-15-8-5-9-16-28/h4-11,13-18,25,30,33H,12,19-24H2,1-3H3,(H,38,43)(H,39,44)/t30-,33+/m0/s1
• InChIKey: FZMXVGIIINNSHP-BZKUTMRRSA-N
• XLogP: 4.04
• TPSA: 143.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.84
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (10S,13R)-10-benzyl-4-(2-benzylsulfonylbenzoyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166624329) is (10S,13R)-10-benzyl-4-(2-benzylsulfonylbenzoyl)-16-methyl-13-propan-2-yl-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-benzyl-4-(2-benzylsulfonylbenzoyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The canonical SMILES for (10S,13R)-10-benzyl-4-(2-benzylsulfonylbenzoyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2n(n1)CCN(C(=O)c1ccccc1S(=O)(=O)Cc1ccccc1)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C.

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

The InChIKey is FZMXVGIIINNSHP-BZKUTMRRSA-N. The full InChI is InChI=1S/C36H42N6O5S/c1-25(2)33-34-37-26(3)40-42(34)22-21-41(20-12-19-32(43)38-30(35(44)39-33)23-27-13-6-4-7-14-27)36(45)29-17-10-11-18-31(29)48(46,47)24-28-15-8-5-9-16-28/h4-11,13-18,25,30,33H,12,19-24H2,1-3H3,(H,38,43)(H,39,44)/t30-,33+/m0/s1.

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

(10S,13R)-10-benzyl-4-(2-benzylsulfonylbenzoyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 670.84 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R)-10-benzyl-4-(2-benzylsulfonylbenzoyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166624329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).