(10S,13R)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C30H35N7O3S — CID 166614178

About (10S,13R)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-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)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-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 166614178) has the molecular formula C30H35N7O3S and a molecular weight of 573.72 g/mol. Its IUPAC name is (10S,13R)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-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)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-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: 166614178
• Molecular Formula: C30H35N7O3S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.25
• IUPAC Name: (10S,13R)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-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)c1ccc3ncsc3c1)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C
• InChI: InChI=1S/C30H35N7O3S/c1-19(2)27-28-32-20(3)35-37(28)15-14-36(30(40)22-11-12-23-25(17-22)41-18-31-23)13-7-10-26(38)33-24(29(39)34-27)16-21-8-5-4-6-9-21/h4-6,8-9,11-12,17-19,24,27H,7,10,13-16H2,1-3H3,(H,33,38)(H,34,39)/t24-,27+/m0/s1
• InChIKey: IIBPYLRDOYBRPE-RPLLCQBOSA-N
• XLogP: 3.67
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-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)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166614178) is (10S,13R)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-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)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-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)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-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)c1ccc3ncsc3c1)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C.

What is the InChIKey of (10S,13R)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-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 IIBPYLRDOYBRPE-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H35N7O3S/c1-19(2)27-28-32-20(3)35-37(28)15-14-36(30(40)22-11-12-23-25(17-22)41-18-31-23)13-7-10-26(38)33-24(29(39)34-27)16-21-8-5-4-6-9-21/h4-6,8-9,11-12,17-19,24,27H,7,10,13-16H2,1-3H3,(H,33,38)(H,34,39)/t24-,27+/m0/s1.

What are the key properties of (10S,13R)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-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)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-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 573.72 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-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 166614178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).