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

C25H33ClN4O6 — CID 118737627

IUPAC(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C25H33ClN4O6/c1-14(2)10-20(30-25(35)36-13-15-4-3-5-17(26)11-15)23(33)29-19(12-16-8-9-27-22(16)32)21(31)24(34)28-18-6-7-18/h3-5,11,14,16,18-20H,6-10,12-13H2,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,30,35)/t16-,19-,20-/m0/s1
InChIKeyFFESORGZOLIONJ-VDGAXYAQSA-N
MW521.01 g/mol
LogP1.84
Rot. Bonds12

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

(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 118737627) has the molecular formula C25H33ClN4O6 and a molecular weight of 521.01 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID118737627
Molecular FormulaC25H33ClN4O6
Molecular Weight521.01 g/mol
Exact Mass520.21
IUPAC Name(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C25H33ClN4O6/c1-14(2)10-20(30-25(35)36-13-15-4-3-5-17(26)11-15)23(33)29-19(12-16-8-9-27-22(16)32)21(31)24(34)28-18-6-7-18/h3-5,11,14,16,18-20H,6-10,12-13H2,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,30,35)/t16-,19-,20-/m0/s1
InChIKeyFFESORGZOLIONJ-VDGAXYAQSA-N
XLogP1.84
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.01
LogP ≤ 51.84
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)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 118737627) is (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1.
What is the InChIKey of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is FFESORGZOLIONJ-VDGAXYAQSA-N. The full InChI is InChI=1S/C25H33ClN4O6/c1-14(2)10-20(30-25(35)36-13-15-4-3-5-17(26)11-15)23(33)29-19(12-16-8-9-27-22(16)32)21(31)24(34)28-18-6-7-18/h3-5,11,14,16,18-20H,6-10,12-13H2,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,30,35)/t16-,19-,20-/m0/s1.
What are the key properties of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 521.01 g/mol, XLogP of 1.84, 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)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 118737627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).