(4-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 118737628

IUPAC(4-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)OCc1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O5/c25-19-8-6-17(7-9-19)15-33-24(32)28-21(12-16-4-2-1-3-5-16)23(31)27-20(14-29)13-18-10-11-26-22(18)30/h6-9,14,16,18,20-21H,1-5,10-13,15H2,(H,26,30)(H,27,31)(H,28,32)/t18-,20-,21-/m0/s1
InChIKeyJGHSRMDFLOPIKT-JBACZVJFSA-N
MW477.99 g/mol
LogP3.12
Rot. Bonds10

About (4-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

(4-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 118737628) has the molecular formula C24H32ClN3O5 and a molecular weight of 477.99 g/mol. Its IUPAC name is (4-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(4-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 CID118737628
Molecular FormulaC24H32ClN3O5
Molecular Weight477.99 g/mol
Exact Mass477.20
IUPAC Name(4-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)OCc1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O5/c25-19-8-6-17(7-9-19)15-33-24(32)28-21(12-16-4-2-1-3-5-16)23(31)27-20(14-29)13-18-10-11-26-22(18)30/h6-9,14,16,18,20-21H,1-5,10-13,15H2,(H,26,30)(H,27,31)(H,28,32)/t18-,20-,21-/m0/s1
InChIKeyJGHSRMDFLOPIKT-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'}

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Frequently Asked Questions

What is the IUPAC name of (4-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 (4-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 118737628) is (4-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 (4-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 (4-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)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-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 JGHSRMDFLOPIKT-JBACZVJFSA-N. The full InChI is InChI=1S/C24H32ClN3O5/c25-19-8-6-17(7-9-19)15-33-24(32)28-21(12-16-4-2-1-3-5-16)23(31)27-20(14-29)13-18-10-11-26-22(18)30/h6-9,14,16,18,20-21H,1-5,10-13,15H2,(H,26,30)(H,27,31)(H,28,32)/t18-,20-,21-/m0/s1.
What are the key properties of (4-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?
(4-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 (4-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 118737628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).