(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide

C29H31Cl2N5O5S — CID 167248593

IUPAC(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
SMILESCC[C@H](c1ccc(S(C)(=O)=O)cc1)N1C[C@@H](C(=O)NC)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3
InChIInChI=1S/C29H31Cl2N5O5S/c1-5-24(17-6-9-19(10-7-17)42(4,40)41)35-15-25(27(37)32-3)36-26(29(35)39)20-14-34(16(2)12-23(20)33-36)28(38)18-8-11-21(30)22(31)13-18/h6-11,13,16,24-25H,5,12,14-15H2,1-4H3,(H,32,37)/t16-,24-,25+/m1/s1
InChIKeyTYIUHYJORYCBDQ-YBEMNCNDSA-N
MW632.57 g/mol
LogP4.07
Rot. Bonds6

About (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide

(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (PubChem CID 167248593) has the molecular formula C29H31Cl2N5O5S and a molecular weight of 632.57 g/mol. Its IUPAC name is (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-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)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
PubChem CID167248593
Molecular FormulaC29H31Cl2N5O5S
Molecular Weight632.57 g/mol
Exact Mass631.14
IUPAC Name(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
SMILESCC[C@H](c1ccc(S(C)(=O)=O)cc1)N1C[C@@H](C(=O)NC)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3
InChIInChI=1S/C29H31Cl2N5O5S/c1-5-24(17-6-9-19(10-7-17)42(4,40)41)35-15-25(27(37)32-3)36-26(29(35)39)20-14-34(16(2)12-23(20)33-36)28(38)18-8-11-21(30)22(31)13-18/h6-11,13,16,24-25H,5,12,14-15H2,1-4H3,(H,32,37)/t16-,24-,25+/m1/s1
InChIKeyTYIUHYJORYCBDQ-YBEMNCNDSA-N
XLogP4.07
TPSA121.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide with MolForge

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Related Compounds

(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248934
(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
(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248817
(6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248616
(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248646
(6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 175774467
(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167249031
(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167249035
(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167249086
(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248798
(6S,11R)-12-[4-chloro-3-(trifluoromethoxy)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248950
(6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid
CID 167248589

Frequently Asked Questions

What is the IUPAC name of (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-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)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (CID 167248593) is (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-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)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-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)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is CC[C@H](c1ccc(S(C)(=O)=O)cc1)N1C[C@@H](C(=O)NC)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3.
What is the InChIKey of (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
The InChIKey is TYIUHYJORYCBDQ-YBEMNCNDSA-N. The full InChI is InChI=1S/C29H31Cl2N5O5S/c1-5-24(17-6-9-19(10-7-17)42(4,40)41)35-15-25(27(37)32-3)36-26(29(35)39)20-14-34(16(2)12-23(20)33-36)28(38)18-8-11-21(30)22(31)13-18/h6-11,13,16,24-25H,5,12,14-15H2,1-4H3,(H,32,37)/t16-,24-,25+/m1/s1.
What are the key properties of (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide has a molecular weight of 632.57 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is sourced from PubChem (CID 167248593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).