cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C28H40F2N4O7S — CID 70835891

IUPACcyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESC[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCC(F)(F)CC[C@H](NC(=O)OC3CCCC3)C(=O)N2C1
InChIInChI=1S/C28H40F2N4O7S/c1-17-14-22-23(35)32-28(25(37)33-42(39,40)20-9-10-20)15-18(28)6-4-5-12-27(29,30)13-11-21(24(36)34(22)16-17)31-26(38)41-19-7-2-3-8-19/h4,6,17-22H,2-3,5,7-16H2,1H3,(H,31,38)(H,32,35)(H,33,37)/b6-4-/t17-,18-,21+,22+,28-/m1/s1
InChIKeyBSMSLLRBDCZGSR-QYHBNNJLSA-N
MW614.71 g/mol
LogP2.51
Rot. Bonds5

About cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 70835891) has the molecular formula C28H40F2N4O7S and a molecular weight of 614.71 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID70835891
Molecular FormulaC28H40F2N4O7S
Molecular Weight614.71 g/mol
Exact Mass614.26
IUPAC Namecyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESC[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCC(F)(F)CC[C@H](NC(=O)OC3CCCC3)C(=O)N2C1
InChIInChI=1S/C28H40F2N4O7S/c1-17-14-22-23(35)32-28(25(37)33-42(39,40)20-9-10-20)15-18(28)6-4-5-12-27(29,30)13-11-21(24(36)34(22)16-17)31-26(38)41-19-7-2-3-8-19/h4,6,17-22H,2-3,5,7-16H2,1H3,(H,31,38)(H,32,35)(H,33,37)/b6-4-/t17-,18-,21+,22+,28-/m1/s1
InChIKeyBSMSLLRBDCZGSR-QYHBNNJLSA-N
XLogP2.51
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.71
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate 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 cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 70835891) is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is C[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCC(F)(F)CC[C@H](NC(=O)OC3CCCC3)C(=O)N2C1.
What is the InChIKey of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is BSMSLLRBDCZGSR-QYHBNNJLSA-N. The full InChI is InChI=1S/C28H40F2N4O7S/c1-17-14-22-23(35)32-28(25(37)33-42(39,40)20-9-10-20)15-18(28)6-4-5-12-27(29,30)13-11-21(24(36)34(22)16-17)31-26(38)41-19-7-2-3-8-19/h4,6,17-22H,2-3,5,7-16H2,1H3,(H,31,38)(H,32,35)(H,33,37)/b6-4-/t17-,18-,21+,22+,28-/m1/s1.
What are the key properties of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 614.71 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 70835891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).