Methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate

C₂₉H₃₇ClN₄O₅ — CID 154434986

About Methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate

Methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate (PubChem CID 154434986) has the molecular formula C₂₉H₃₇ClN₄O₅ and a molecular weight of 557.09 g/mol. Its IUPAC name is methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate.

Molecular Properties

• Compound Name: Methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate
• PubChem CID: 154434986
• Molecular Formula: C₂₉H₃₇ClN₄O₅
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.25
• IUPAC Name: methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate
• SMILES: COC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)C(N)=CC(=O)CN)C1
• InChI: InChI=1S/C29H37ClN4O5/c1-19-7-3-8-20(15-19)26-23(10-4-11-24(26)30)29(38,12-6-13-33-28(37)39-2)21-9-5-14-34(18-21)27(36)25(32)16-22(35)17-31/h3-4,7-8,10-11,15-16,21,38H,5-6,9,12-14,17-18,31-32H2,1-2H3,(H,33,37)/t21-,29+/m1/s1
• InChIKey: NHSOSMXRSCIZLK-PBBNMVCDSA-N
• XLogP: 3.25
• TPSA: 147.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate?

The IUPAC name of Methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate (CID 154434986) is methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate.

What is the SMILES notation for Methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate?

The canonical SMILES for Methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate is COC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)C(N)=CC(=O)CN)C1.

What is the InChIKey of Methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate?

The InChIKey is NHSOSMXRSCIZLK-PBBNMVCDSA-N. The full InChI is InChI=1S/C29H37ClN4O5/c1-19-7-3-8-20(15-19)26-23(10-4-11-24(26)30)29(38,12-6-13-33-28(37)39-2)21-9-5-14-34(18-21)27(36)25(32)16-22(35)17-31/h3-4,7-8,10-11,15-16,21,38H,5-6,9,12-14,17-18,31-32H2,1-2H3,(H,33,37)/t21-,29+/m1/s1.

What are the key properties of Methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate?

Methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate has a molecular weight of 557.09 g/mol, XLogP of 3.25, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 154434986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154434986 — identifiers, structure, computed properties (public domain)

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