cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate

C28H44N4O7S — CID 70252495

IUPACcyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate
SMILESCC[C@H]1/C=C\CCCCC[C@H](NC(=O)OC2CCCC2)C(=O)N2CCC[C@H]2C(=O)N[C@H]1C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C28H44N4O7S/c1-2-19-11-6-4-3-5-7-14-22(29-28(36)39-20-12-8-9-13-20)27(35)32-18-10-15-23(32)25(33)30-24(19)26(34)31-40(37,38)21-16-17-21/h6,11,19-24H,2-5,7-10,12-18H2,1H3,(H,29,36)(H,30,33)(H,31,34)/b11-6-/t19-,22-,23-,24+/m0/s1
InChIKeyKXWGRMINULYJAA-SJWUAKKDSA-N
MW580.75 g/mol
LogP2.65
Rot. Bonds6

About cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate

cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate (PubChem CID 70252495) has the molecular formula C28H44N4O7S and a molecular weight of 580.75 g/mol. Its IUPAC name is cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate
PubChem CID70252495
Molecular FormulaC28H44N4O7S
Molecular Weight580.75 g/mol
Exact Mass580.29
IUPAC Namecyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate
SMILESCC[C@H]1/C=C\CCCCC[C@H](NC(=O)OC2CCCC2)C(=O)N2CCC[C@H]2C(=O)N[C@H]1C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C28H44N4O7S/c1-2-19-11-6-4-3-5-7-14-22(29-28(36)39-20-12-8-9-13-20)27(35)32-18-10-15-23(32)25(33)30-24(19)26(34)31-40(37,38)21-16-17-21/h6,11,19-24H,2-5,7-10,12-18H2,1H3,(H,29,36)(H,30,33)(H,31,34)/b11-6-/t19-,22-,23-,24+/m0/s1
InChIKeyKXWGRMINULYJAA-SJWUAKKDSA-N
XLogP2.65
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.75
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate with MolForge

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Related Compounds

methyl (4R,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 143018615
[(3S)-oxolan-3-yl] N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71033223
tert-butyl N-[(1S,4R,6R,7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828375
[(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid
CID 67478512
(1S,4R,6R,7Z,14S)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59554302
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-14-[[2-(4-methylphenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58828357
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70317794
tert-butyl N-[(7Z)-4-[(2-ethylpiperidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 142787374
[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate
CID 90260925
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58828360
tert-butyl N-[(1S,4R,6S,7Z)-4-(cyclopentylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70826806
tert-butyl N-[(1S,4R,6S,14S)-4-(tert-butylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91256053

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate?
The IUPAC name of cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate (CID 70252495) is cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate is CC[C@H]1/C=C\CCCCC[C@H](NC(=O)OC2CCCC2)C(=O)N2CCC[C@H]2C(=O)N[C@H]1C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate?
The InChIKey is KXWGRMINULYJAA-SJWUAKKDSA-N. The full InChI is InChI=1S/C28H44N4O7S/c1-2-19-11-6-4-3-5-7-14-22(29-28(36)39-20-12-8-9-13-20)27(35)32-18-10-15-23(32)25(33)30-24(19)26(34)31-40(37,38)21-16-17-21/h6,11,19-24H,2-5,7-10,12-18H2,1H3,(H,29,36)(H,30,33)(H,31,34)/b11-6-/t19-,22-,23-,24+/m0/s1.
What are the key properties of cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate?
cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate has a molecular weight of 580.75 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate is sourced from PubChem (CID 70252495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).