[(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

C33H48ClN5O8S — CID 156883993

IUPAC[(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
SMILESCS(=O)(=O)N1CCC2(CC1)C[C@H](C[C@H](NC(=O)[C@H](CC1CCCCC1Cc1ccc(Cl)cc1)OC(N)=O)[C@H](O)C(=O)NC1CC1)C(=O)N2
InChIInChI=1S/C33H48ClN5O8S/c1-48(45,46)39-14-12-33(13-15-39)19-23(29(41)38-33)17-26(28(40)31(43)36-25-10-11-25)37-30(42)27(47-32(35)44)18-22-5-3-2-4-21(22)16-20-6-8-24(34)9-7-20/h6-9,21-23,25-28,40H,2-5,10-19H2,1H3,(H2,35,44)(H,36,43)(H,37,42)(H,38,41)/t21?,22?,23-,26-,27-,28-/m0/s1
InChIKeyGAKQYJKWUFBOJJ-GKXISGETSA-N
MW710.29 g/mol
LogP1.99
Rot. Bonds13

About [(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

[(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 (PubChem CID 156883993) has the molecular formula C33H48ClN5O8S and a molecular weight of 710.29 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156883993
Molecular FormulaC33H48ClN5O8S
Molecular Weight710.29 g/mol
Exact Mass709.29
IUPAC Name[(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
SMILESCS(=O)(=O)N1CCC2(CC1)C[C@H](C[C@H](NC(=O)[C@H](CC1CCCCC1Cc1ccc(Cl)cc1)OC(N)=O)[C@H](O)C(=O)NC1CC1)C(=O)N2
InChIInChI=1S/C33H48ClN5O8S/c1-48(45,46)39-14-12-33(13-15-39)19-23(29(41)38-33)17-26(28(40)31(43)36-25-10-11-25)37-30(42)27(47-32(35)44)18-22-5-3-2-4-21(22)16-20-6-8-24(34)9-7-20/h6-9,21-23,25-28,40H,2-5,10-19H2,1H3,(H2,35,44)(H,36,43)(H,37,42)(H,38,41)/t21?,22?,23-,26-,27-,28-/m0/s1
InChIKeyGAKQYJKWUFBOJJ-GKXISGETSA-N
XLogP1.99
TPSA197.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.29
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid
CID 168861043
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CID 175380095
1-(4-chlorophenyl)sulfonyl-N-(1-methylsulfonylpiperidin-4-yl)cyclopentane-1-carboxamide
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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
1-[1-(4-chlorophenyl)ethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 42954561
(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566592
2,5-dichloro-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 108561587
2-(2,4-dichlorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 55566141
(2R)-2-amino-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 119835947
(2S)-2-amino-N-(1-methylsulfonylpiperidin-4-yl)-2-phenylacetamide
CID 104897197
2-amino-N-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropanamide;hydrochloride
CID 119276757
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CS(=O)(=O)N1CCC2(CC1)C[C@H](C[C@H](NC(=O)[C@H](CC1CCCCC1Cc1ccc(Cl)cc1)OC(N)=O)[C@H](O)C(=O)NC1CC1)C(=O)N2.
What is the InChIKey of [(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?
The InChIKey is GAKQYJKWUFBOJJ-GKXISGETSA-N. The full InChI is InChI=1S/C33H48ClN5O8S/c1-48(45,46)39-14-12-33(13-15-39)19-23(29(41)38-33)17-26(28(40)31(43)36-25-10-11-25)37-30(42)27(47-32(35)44)18-22-5-3-2-4-21(22)16-20-6-8-24(34)9-7-20/h6-9,21-23,25-28,40H,2-5,10-19H2,1H3,(H2,35,44)(H,36,43)(H,37,42)(H,38,41)/t21?,22?,23-,26-,27-,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 710.29 g/mol, XLogP of 1.99, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156883993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).