[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone

C29H40N2O4 — CID 53301844

IUPAC[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone
SMILESCOCCCC[C@@](O)(c1ccccc1-c1ccccc1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIInChI=1S/C29H40N2O4/c1-35-17-8-7-15-29(34,25-14-6-5-13-24(25)21-10-3-2-4-11-21)23-12-9-16-31(20-23)28(33)22-18-26(30)27(32)19-22/h2-6,10-11,13-14,22-23,26-27,32,34H,7-9,12,15-20,30H2,1H3/t22-,23+,26+,27-,29-/m0/s1
InChIKeyGBAKDRIJFSDCNN-YJFNBJRFSA-N
MW480.65 g/mol
LogP3.69
Rot. Bonds9

About [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone (PubChem CID 53301844) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone
PubChem CID53301844
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone
SMILESCOCCCC[C@@](O)(c1ccccc1-c1ccccc1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIInChI=1S/C29H40N2O4/c1-35-17-8-7-15-29(34,25-14-6-5-13-24(25)21-10-3-2-4-11-21)23-12-9-16-31(20-23)28(33)22-18-26(30)27(32)19-22/h2-6,10-11,13-14,22-23,26-27,32,34H,7-9,12,15-20,30H2,1H3/t22-,23+,26+,27-,29-/m0/s1
InChIKeyGBAKDRIJFSDCNN-YJFNBJRFSA-N
XLogP3.69
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68992246
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68989403
[(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
[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68991421
(3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68990476
[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
CID 56679709
(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991703
(3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 24804835
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone
CID 69068972
(3-aminopyrrolidin-1-yl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenyl)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991615
(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67194645
[(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid
CID 68991292

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone?
The IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone (CID 53301844) is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone?
The canonical SMILES for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone is COCCCC[C@@](O)(c1ccccc1-c1ccccc1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1.
What is the InChIKey of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone?
The InChIKey is GBAKDRIJFSDCNN-YJFNBJRFSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-35-17-8-7-15-29(34,25-14-6-5-13-24(25)21-10-3-2-4-11-21)23-12-9-16-31(20-23)28(33)22-18-26(30)27(32)19-22/h2-6,10-11,13-14,22-23,26-27,32,34H,7-9,12,15-20,30H2,1H3/t22-,23+,26+,27-,29-/m0/s1.
What are the key properties of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone?
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone has a molecular weight of 480.65 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 53301844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).