(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

C24H32ClN3O5 — CID 118737619

IUPAC(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C24H32ClN3O5/c25-19-8-4-7-17(11-19)15-33-24(32)28-21(12-16-5-2-1-3-6-16)23(31)27-20(14-29)13-18-9-10-26-22(18)30/h4,7-8,11,14,16,18,20-21H,1-3,5-6,9-10,12-13,15H2,(H,26,30)(H,27,31)(H,28,32)/t18-,20-,21-/m0/s1
InChIKeyFXHORQMDGKYJLY-JBACZVJFSA-N
MW477.99 g/mol
LogP3.12
Rot. Bonds10

About (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 118737619) has the molecular formula C24H32ClN3O5 and a molecular weight of 477.99 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
PubChem CID118737619
Molecular FormulaC24H32ClN3O5
Molecular Weight477.99 g/mol
Exact Mass477.20
IUPAC Name(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C24H32ClN3O5/c25-19-8-4-7-17(11-19)15-33-24(32)28-21(12-16-5-2-1-3-6-16)23(31)27-20(14-29)13-18-9-10-26-22(18)30/h4,7-8,11,14,16,18,20-21H,1-3,5-6,9-10,12-13,15H2,(H,26,30)(H,27,31)(H,28,32)/t18-,20-,21-/m0/s1
InChIKeyFXHORQMDGKYJLY-JBACZVJFSA-N
XLogP3.12
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

Mdl-28170
CID 72430
Phenylmethyl N-((1S)-1-(((1-formyl-2-phenylethyl)amino)carbonyl)-2-methylpropyl)carbamate
CID 11199915
Nalpha-[(Benzyloxy)carbonyl]-N-{(2s)-1-Oxo-3-[(3s)-2-Oxopyrrolidin-3-Yl]propan-2-Yl}-L-Phenylalaninamide
CID 44578234
GC-373
CID 54752934
Benzyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)pentan-2-yl)carbamate
CID 141697527
example 13 [WO2006061714]
CID 154699455
Cbz-Val-Phe-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 155489962
Cbz-Val-Cha-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 155489963
Carbobenzoxy-valinyl-phenylalaninal
CID 9907994
[(S)-1-((S)-1-Benzyl-2-oxo-ethylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 10216098
{(S)-1-[(S)-2-((S)-1-Formyl-2-methyl-propylcarbamoyl)-pyrrolidine-1-carbonyl]-2-methyl-propyl}-carbamic acid benzyl ester
CID 18603196
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate
CID 52944317

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate (CID 118737619) is (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is FXHORQMDGKYJLY-JBACZVJFSA-N. The full InChI is InChI=1S/C24H32ClN3O5/c25-19-8-4-7-17(11-19)15-33-24(32)28-21(12-16-5-2-1-3-6-16)23(31)27-20(14-29)13-18-9-10-26-22(18)30/h4,7-8,11,14,16,18,20-21H,1-3,5-6,9-10,12-13,15H2,(H,26,30)(H,27,31)(H,28,32)/t18-,20-,21-/m0/s1.
What are the key properties of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 477.99 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 118737619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).