methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate

About methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate

methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate (PubChem CID 25056936) has the molecular formula C31H42ClN3O4 and a molecular weight of 556.15 g/mol. Its IUPAC name is methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Name	methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate
PubChem CID	25056936
Molecular Formula	C31H42ClN3O4
Molecular Weight	556.15 g/mol
Exact Mass	555.29
IUPAC Name	methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate
SMILES	COC(=O)NCCC[C@@](O)(c1cccc(Cl)c1Cc1cccc(C)c1)C1CCCN(C(=O)[C@@H]2CC[C@@H](N)C2)C1
InChI	InChI=1S/C31H42ClN3O4/c1-21-7-3-8-22(17-21)18-26-27(10-4-11-28(26)32)31(38,14-6-15-34-30(37)39-2)24-9-5-16-35(20-24)29(36)23-12-13-25(33)19-23/h3-4,7-8,10-11,17,23-25,38H,5-6,9,12-16,18-20,33H2,1-2H3,(H,34,37)/t23-,24?,25-,31+/m1/s1
InChIKey	KNBLLUMZHUGOGR-LLMNRHANSA-N
XLogP	4.93
TPSA	104.89 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.15
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate?

The IUPAC name of methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate (CID 25056936) is methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate.

What is the SMILES notation for methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate?

The canonical SMILES for methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate is COC(=O)NCCC[C@@](O)(c1cccc(Cl)c1Cc1cccc(C)c1)C1CCCN(C(=O)[C@@H]2CC[C@@H](N)C2)C1.

What is the InChIKey of methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate?

The InChIKey is KNBLLUMZHUGOGR-LLMNRHANSA-N. The full InChI is InChI=1S/C31H42ClN3O4/c1-21-7-3-8-22(17-21)18-26-27(10-4-11-28(26)32)31(38,14-6-15-34-30(37)39-2)24-9-5-16-35(20-24)29(36)23-12-13-25(33)19-23/h3-4,7-8,10-11,17,23-25,38H,5-6,9,12-16,18-20,33H2,1-2H3,(H,34,37)/t23-,24?,25-,31+/m1/s1.

What are the key properties of methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate?

methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate has a molecular weight of 556.15 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 25056936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).