[(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate

C45H53F2N9O10 — CID 91312329

IUPAC[(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate
SMILESC[C@@H]1NC(=O)[C@H](COC(=O)c2ccc(N=[N+]=[N-])cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C=CC2CCCCC2)COC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C45H53F2N9O10/c1-26-41(60)56-19-7-11-36(56)45(64)65-24-34(51-39(58)33(22-28-20-30(46)23-31(47)21-28)50-38(57)17-12-27-8-4-3-5-9-27)42(61)55-18-6-10-35(55)43(62)54(2)37(40(59)49-26)25-66-44(63)29-13-15-32(16-14-29)52-53-48/h12-17,20-21,23,26-27,33-37H,3-11,18-19,22,24-25H2,1-2H3,(H,49,59)(H,50,57)(H,51,58)/t26-,33-,34-,35-,36-,37-/m0/s1
InChIKeyUYBSLOQKOYAJMH-YFWZKKFOSA-N
MW917.97 g/mol
LogP3.28
Rot. Bonds11

About [(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate

[(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate (PubChem CID 91312329) has the molecular formula C45H53F2N9O10 and a molecular weight of 917.97 g/mol. Its IUPAC name is [(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate.

Molecular Properties

Compound Name[(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate
PubChem CID91312329
Molecular FormulaC45H53F2N9O10
Molecular Weight917.97 g/mol
Exact Mass917.39
IUPAC Name[(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate
SMILESC[C@@H]1NC(=O)[C@H](COC(=O)c2ccc(N=[N+]=[N-])cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C=CC2CCCCC2)COC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C45H53F2N9O10/c1-26-41(60)56-19-7-11-36(56)45(64)65-24-34(51-39(58)33(22-28-20-30(46)23-31(47)21-28)50-38(57)17-12-27-8-4-3-5-9-27)42(61)55-18-6-10-35(55)43(62)54(2)37(40(59)49-26)25-66-44(63)29-13-15-32(16-14-29)52-53-48/h12-17,20-21,23,26-27,33-37H,3-11,18-19,22,24-25H2,1-2H3,(H,49,59)(H,50,57)(H,51,58)/t26-,33-,34-,35-,36-,37-/m0/s1
InChIKeyUYBSLOQKOYAJMH-YFWZKKFOSA-N
XLogP3.28
TPSA249.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.97
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate?
The IUPAC name of [(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate (CID 91312329) is [(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate.
What is the SMILES notation for [(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate?
The canonical SMILES for [(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate is C[C@@H]1NC(=O)[C@H](COC(=O)c2ccc(N=[N+]=[N-])cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C=CC2CCCCC2)COC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of [(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate?
The InChIKey is UYBSLOQKOYAJMH-YFWZKKFOSA-N. The full InChI is InChI=1S/C45H53F2N9O10/c1-26-41(60)56-19-7-11-36(56)45(64)65-24-34(51-39(58)33(22-28-20-30(46)23-31(47)21-28)50-38(57)17-12-27-8-4-3-5-9-27)42(61)55-18-6-10-35(55)43(62)54(2)37(40(59)49-26)25-66-44(63)29-13-15-32(16-14-29)52-53-48/h12-17,20-21,23,26-27,33-37H,3-11,18-19,22,24-25H2,1-2H3,(H,49,59)(H,50,57)(H,51,58)/t26-,33-,34-,35-,36-,37-/m0/s1.
What are the key properties of [(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate?
[(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate has a molecular weight of 917.97 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylprop-2-enoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 4-azidobenzoate is sourced from PubChem (CID 91312329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).