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

IUPACmethyl 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
SMILESCOC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)C(N)=CC(=O)CN)C1
InChIInChI=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
InChIKeyNHSOSMXRSCIZLK-PBBNMVCDSA-N
MW557.09 g/mol
LogP3.25
Rot. Bonds10

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 Namemethyl 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 CID154434986
Molecular FormulaC29H37ClN4O5
Molecular Weight557.09 g/mol
Exact Mass556.25
IUPAC Namemethyl 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
SMILESCOC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)C(N)=CC(=O)CN)C1
InChIInChI=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
InChIKeyNHSOSMXRSCIZLK-PBBNMVCDSA-N
XLogP3.25
TPSA147.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.09
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).