[(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate

C38H57ClN4O6 — CID 156884539

IUPAC[(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate
SMILESCC(C)(C)C(=O)N1CCC2(CC1)C[C@H](C[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)OC(=O)NC1CCCC1Cc1cccc(Cl)c1)C(=O)N2
InChIInChI=1S/C38H57ClN4O6/c1-37(2,3)35(47)43-17-15-38(16-18-43)23-28(33(45)42-38)22-30(24-44)40-34(46)32(21-25-9-5-4-6-10-25)49-36(48)41-31-14-8-12-27(31)19-26-11-7-13-29(39)20-26/h7,11,13,20,25,27-28,30-32,44H,4-6,8-10,12,14-19,21-24H2,1-3H3,(H,40,46)(H,41,48)(H,42,45)/t27?,28-,30-,31?,32-/m0/s1
InChIKeyLYUHQGARDCDRGG-ZPAKLJELSA-N
MW701.35 g/mol
LogP5.53
Rot. Bonds11

About [(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate

[(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate (PubChem CID 156884539) has the molecular formula C38H57ClN4O6 and a molecular weight of 701.35 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate
PubChem CID156884539
Molecular FormulaC38H57ClN4O6
Molecular Weight701.35 g/mol
Exact Mass700.40
IUPAC Name[(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate
SMILESCC(C)(C)C(=O)N1CCC2(CC1)C[C@H](C[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)OC(=O)NC1CCCC1Cc1cccc(Cl)c1)C(=O)N2
InChIInChI=1S/C38H57ClN4O6/c1-37(2,3)35(47)43-17-15-38(16-18-43)23-28(33(45)42-38)22-30(24-44)40-34(46)32(21-25-9-5-4-6-10-25)49-36(48)41-31-14-8-12-27(31)19-26-11-7-13-29(39)20-26/h7,11,13,20,25,27-28,30-32,44H,4-6,8-10,12,14-19,21-24H2,1-3H3,(H,40,46)(H,41,48)(H,42,45)/t27?,28-,30-,31?,32-/m0/s1
InChIKeyLYUHQGARDCDRGG-ZPAKLJELSA-N
XLogP5.53
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.35
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate with MolForge

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Related Compounds

[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
(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
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
[2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156884114
methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate
CID 156883607
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
1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate
CID 156884306
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 175380241
1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane
CID 156883846
[(2S)-3-[2-[(4-chlorophenyl)methyl]cyclohexyl]-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S)-8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-4-oxobutan-2-yl]amino]-1-oxopropan-2-yl] carbamate
CID 156883993
(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 [(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate?
The IUPAC name of [(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate (CID 156884539) is [(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate?
The canonical SMILES for [(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate is CC(C)(C)C(=O)N1CCC2(CC1)C[C@H](C[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)OC(=O)NC1CCCC1Cc1cccc(Cl)c1)C(=O)N2.
What is the InChIKey of [(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate?
The InChIKey is LYUHQGARDCDRGG-ZPAKLJELSA-N. The full InChI is InChI=1S/C38H57ClN4O6/c1-37(2,3)35(47)43-17-15-38(16-18-43)23-28(33(45)42-38)22-30(24-44)40-34(46)32(21-25-9-5-4-6-10-25)49-36(48)41-31-14-8-12-27(31)19-26-11-7-13-29(39)20-26/h7,11,13,20,25,27-28,30-32,44H,4-6,8-10,12,14-19,21-24H2,1-3H3,(H,40,46)(H,41,48)(H,42,45)/t27?,28-,30-,31?,32-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate?
[(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate has a molecular weight of 701.35 g/mol, XLogP of 5.53, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-[[(2S)-1-[(3S)-8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl] N-[2-[(3-chlorophenyl)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 156884539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).