N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide

C30H40ClN3O4 — CID 56662687

IUPACN-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
SMILESCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIInChI=1S/C30H40ClN3O4/c1-19-7-3-8-21(15-19)28-24(10-4-11-25(28)31)30(38,12-6-13-33-20(2)35)23-9-5-14-34(18-23)29(37)22-16-26(32)27(36)17-22/h3-4,7-8,10-11,15,22-23,26-27,36,38H,5-6,9,12-14,16-18,32H2,1-2H3,(H,33,35)/t22-,23+,26+,27-,30-/m0/s1
InChIKeyJNRVEYYSIZJHIN-OBVJZYNASA-N
MW542.12 g/mol
LogP3.76
Rot. Bonds8

About N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide

N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide (PubChem CID 56662687) has the molecular formula C30H40ClN3O4 and a molecular weight of 542.12 g/mol. Its IUPAC name is N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
PubChem CID56662687
Molecular FormulaC30H40ClN3O4
Molecular Weight542.12 g/mol
Exact Mass541.27
IUPAC NameN-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
SMILESCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIInChI=1S/C30H40ClN3O4/c1-19-7-3-8-21(15-19)28-24(10-4-11-25(28)31)30(38,12-6-13-33-20(2)35)23-9-5-14-34(18-23)29(37)22-16-26(32)27(36)17-22/h3-4,7-8,10-11,15,22-23,26-27,36,38H,5-6,9,12-14,16-18,32H2,1-2H3,(H,33,35)/t22-,23+,26+,27-,30-/m0/s1
InChIKeyJNRVEYYSIZJHIN-OBVJZYNASA-N
XLogP3.76
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.12
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1s,3r,4s)-3-Amino-4-Hydroxycyclopentyl]{(3r)-3-[(1s)-1-(Biphenyl-2-Yl)-1-Hydroxy-5-Methoxypentyl]piperidin-1-Yl}methanone
CID 53301844
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-propan-2-ylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 56683033
methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68417067
methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
CID 145964789
methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate
CID 145977447
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 53379391
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[3-chloro-2-(3-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 56659182
methyl N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 56659184
methyl N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 56659185
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[4-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 56666142
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 56666143
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 56666144

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide?
The IUPAC name of N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide (CID 56662687) is N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide.
What is the SMILES notation for N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide?
The canonical SMILES for N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide is CC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1.
What is the InChIKey of N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide?
The InChIKey is JNRVEYYSIZJHIN-OBVJZYNASA-N. The full InChI is InChI=1S/C30H40ClN3O4/c1-19-7-3-8-21(15-19)28-24(10-4-11-25(28)31)30(38,12-6-13-33-20(2)35)23-9-5-14-34(18-23)29(37)22-16-26(32)27(36)17-22/h3-4,7-8,10-11,15,22-23,26-27,36,38H,5-6,9,12-14,16-18,32H2,1-2H3,(H,33,35)/t22-,23+,26+,27-,30-/m0/s1.
What are the key properties of N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide?
N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide has a molecular weight of 542.12 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide is sourced from PubChem (CID 56662687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).