(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide

C30H33Cl2N5O4 — CID 167248782

About (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide

(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (PubChem CID 167248782) has the molecular formula C30H33Cl2N5O4 and a molecular weight of 598.53 g/mol. Its IUPAC name is (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
• PubChem CID: 167248782
• Molecular Formula: C30H33Cl2N5O4
• Molecular Weight: 598.53 g/mol
• Exact Mass: 597.19
• IUPAC Name: (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
• SMILES: CNC(=O)[C@@H]1CN([C@H](C)c2ccc(C(C)(C)O)cc2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3
• InChI: InChI=1S/C30H33Cl2N5O4/c1-16-12-24-21(14-35(16)28(39)19-8-11-22(31)23(32)13-19)26-29(40)36(15-25(27(38)33-5)37(26)34-24)17(2)18-6-9-20(10-7-18)30(3,4)41/h6-11,13,16-17,25,41H,12,14-15H2,1-5H3,(H,33,38)/t16-,17-,25+/m1/s1
• InChIKey: MMYCEUPXKHVVET-BFIDETRKSA-N
• XLogP: 4.51
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?

The IUPAC name of (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (CID 167248782) is (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide.

What is the SMILES notation for (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?

The canonical SMILES for (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is CNC(=O)[C@@H]1CN([C@H](C)c2ccc(C(C)(C)O)cc2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3.

What is the InChIKey of (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?

The InChIKey is MMYCEUPXKHVVET-BFIDETRKSA-N. The full InChI is InChI=1S/C30H33Cl2N5O4/c1-16-12-24-21(14-35(16)28(39)19-8-11-22(31)23(32)13-19)26-29(40)36(15-25(27(38)33-5)37(26)34-24)17(2)18-6-9-20(10-7-18)30(3,4)41/h6-11,13,16-17,25,41H,12,14-15H2,1-5H3,(H,33,38)/t16-,17-,25+/m1/s1.

What are the key properties of (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?

(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide has a molecular weight of 598.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is sourced from PubChem (CID 167248782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).