6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid

C29H33ClF2N4O7 — CID 155094558

IUPAC6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCN(C)C(=O)OC[C@H](N1C(=O)[C@](c2cc(F)cc(F)c2)(C2CC2)N=C1NC(=O)OC(C)(C)C)C1(Cl)C=CC=CC1C(=O)O
InChIInChI=1S/C29H33ClF2N4O7/c1-27(2,3)43-25(40)33-24-34-29(16-9-10-16,17-12-18(31)14-19(32)13-17)23(39)36(24)21(15-42-26(41)35(4)5)28(30)11-7-6-8-20(28)22(37)38/h6-8,11-14,16,20-21H,9-10,15H2,1-5H3,(H,37,38)(H,33,34,40)/t20?,21-,28?,29+/m0/s1
InChIKeyRPZOTDPNFJJUIX-FHLUCGPBSA-N
MW623.05 g/mol
LogP4.16
Rot. Bonds7

About 6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid

6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 155094558) has the molecular formula C29H33ClF2N4O7 and a molecular weight of 623.05 g/mol. Its IUPAC name is 6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID155094558
Molecular FormulaC29H33ClF2N4O7
Molecular Weight623.05 g/mol
Exact Mass622.20
IUPAC Name6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCN(C)C(=O)OC[C@H](N1C(=O)[C@](c2cc(F)cc(F)c2)(C2CC2)N=C1NC(=O)OC(C)(C)C)C1(Cl)C=CC=CC1C(=O)O
InChIInChI=1S/C29H33ClF2N4O7/c1-27(2,3)43-25(40)33-24-34-29(16-9-10-16,17-12-18(31)14-19(32)13-17)23(39)36(24)21(15-42-26(41)35(4)5)28(30)11-7-6-8-20(28)22(37)38/h6-8,11-14,16,20-21H,9-10,15H2,1-5H3,(H,37,38)(H,33,34,40)/t20?,21-,28?,29+/m0/s1
InChIKeyRPZOTDPNFJJUIX-FHLUCGPBSA-N
XLogP4.16
TPSA137.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.05
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid 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 6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 155094558) is 6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid is CN(C)C(=O)OC[C@H](N1C(=O)[C@](c2cc(F)cc(F)c2)(C2CC2)N=C1NC(=O)OC(C)(C)C)C1(Cl)C=CC=CC1C(=O)O.
What is the InChIKey of 6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RPZOTDPNFJJUIX-FHLUCGPBSA-N. The full InChI is InChI=1S/C29H33ClF2N4O7/c1-27(2,3)43-25(40)33-24-34-29(16-9-10-16,17-12-18(31)14-19(32)13-17)23(39)36(24)21(15-42-26(41)35(4)5)28(30)11-7-6-8-20(28)22(37)38/h6-8,11-14,16,20-21H,9-10,15H2,1-5H3,(H,37,38)(H,33,34,40)/t20?,21-,28?,29+/m0/s1.
What are the key properties of 6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 623.05 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 155094558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).