(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C28H37ClN4O6 — CID 118737623

IUPAC(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)OCc1cccc(Cl)c1
InChIInChI=1S/C28H37ClN4O6/c29-20-8-4-7-18(13-20)16-39-28(38)33-23(14-17-5-2-1-3-6-17)26(36)32-22(15-19-11-12-30-25(19)35)24(34)27(37)31-21-9-10-21/h4,7-8,13,17,19,21-23H,1-3,5-6,9-12,14-16H2,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/t19-,22-,23-/m0/s1
InChIKeyKYQCCQSIZLGDKB-VJBMBRPKSA-N
MW561.08 g/mol
LogP2.76
Rot. Bonds12

About (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 118737623) has the molecular formula C28H37ClN4O6 and a molecular weight of 561.08 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID118737623
Molecular FormulaC28H37ClN4O6
Molecular Weight561.08 g/mol
Exact Mass560.24
IUPAC Name(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)OCc1cccc(Cl)c1
InChIInChI=1S/C28H37ClN4O6/c29-20-8-4-7-18(13-20)16-39-28(38)33-23(14-17-5-2-1-3-6-17)26(36)32-22(15-19-11-12-30-25(19)35)24(34)27(37)31-21-9-10-21/h4,7-8,13,17,19,21-23H,1-3,5-6,9-12,14-16H2,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/t19-,22-,23-/m0/s1
InChIKeyKYQCCQSIZLGDKB-VJBMBRPKSA-N
XLogP2.76
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.08
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 118737623) is (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KYQCCQSIZLGDKB-VJBMBRPKSA-N. The full InChI is InChI=1S/C28H37ClN4O6/c29-20-8-4-7-18(13-20)16-39-28(38)33-23(14-17-5-2-1-3-6-17)26(36)32-22(15-19-11-12-30-25(19)35)24(34)27(37)31-21-9-10-21/h4,7-8,13,17,19,21-23H,1-3,5-6,9-12,14-16H2,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/t19-,22-,23-/m0/s1.
What are the key properties of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 561.08 g/mol, XLogP of 2.76, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118737623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).