[1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane

C29H41ClN4O4S2 — CID 167606838

IUPAC[1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane
SMILESN#C[C@H](CC1CC2(CC2)NC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCC1(c2cccc(Cl)c2)CC1.S.S
InChIInChI=1S/C29H37ClN4O4.2H2S/c30-22-8-4-7-21(15-22)28(9-10-28)18-38-27(37)33-24(13-19-5-2-1-3-6-19)26(36)32-23(17-31)14-20-16-29(11-12-29)34-25(20)35;;/h4,7-8,15,19-20,23-24H,1-3,5-6,9-14,16,18H2,(H,32,36)(H,33,37)(H,34,35);2*1H2/t20?,23-,24-;;/m0../s1
InChIKeyKMMZAOJZFWHFRH-LMQFZLGNSA-N
MW609.26 g/mol
LogP4.73
Rot. Bonds10

About [1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane

[1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane (PubChem CID 167606838) has the molecular formula C29H41ClN4O4S2 and a molecular weight of 609.26 g/mol. Its IUPAC name is [1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane.

Molecular Properties

Compound Name[1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane
PubChem CID167606838
Molecular FormulaC29H41ClN4O4S2
Molecular Weight609.26 g/mol
Exact Mass608.23
IUPAC Name[1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane
SMILESN#C[C@H](CC1CC2(CC2)NC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCC1(c2cccc(Cl)c2)CC1.S.S
InChIInChI=1S/C29H37ClN4O4.2H2S/c30-22-8-4-7-21(15-22)28(9-10-28)18-38-27(37)33-24(13-19-5-2-1-3-6-19)26(36)32-23(17-31)14-20-16-29(11-12-29)34-25(20)35;;/h4,7-8,15,19-20,23-24H,1-3,5-6,9-14,16,18H2,(H,32,36)(H,33,37)(H,34,35);2*1H2/t20?,23-,24-;;/m0../s1
InChIKeyKMMZAOJZFWHFRH-LMQFZLGNSA-N
XLogP4.73
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.26
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane with MolForge

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Related Compounds

[1-(3-chlorophenyl)cyclopropyl]methyl N-[(1S)-2-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-cycloheptyl-2-oxoethyl]carbamate
CID 167229877
methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoate
CID 156884266
methyl 2-[[2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoate
CID 175380095
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 156884012
[2-[(3-chlorophenyl)methyl]cyclopentyl] N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-(2-oxo-1-azaspiro[4.4]nonan-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 156884159
methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-cyclohexylpropanoyl]amino]-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate
CID 156884347
methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate
CID 156883607
N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanamide
CID 167482053
[2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 175379760
(3-chlorophenyl)methyl N-[(2R)-1-[[1-diethoxyphosphoryl-1-hydroxy-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156883725
N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166840297
(3-chlorophenyl)methyl N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-oxopropan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 156883629

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane?
The IUPAC name of [1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane (CID 167606838) is [1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane.
What is the SMILES notation for [1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane?
The canonical SMILES for [1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane is N#C[C@H](CC1CC2(CC2)NC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCC1(c2cccc(Cl)c2)CC1.S.S.
What is the InChIKey of [1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane?
The InChIKey is KMMZAOJZFWHFRH-LMQFZLGNSA-N. The full InChI is InChI=1S/C29H37ClN4O4.2H2S/c30-22-8-4-7-21(15-22)28(9-10-28)18-38-27(37)33-24(13-19-5-2-1-3-6-19)26(36)32-23(17-31)14-20-16-29(11-12-29)34-25(20)35;;/h4,7-8,15,19-20,23-24H,1-3,5-6,9-14,16,18H2,(H,32,36)(H,33,37)(H,34,35);2*1H2/t20?,23-,24-;;/m0../s1.
What are the key properties of [1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane?
[1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane has a molecular weight of 609.26 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-1-[[(1S)-1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;sulfane is sourced from PubChem (CID 167606838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).