[(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid

C26H36N4O4 — CID 69309720

IUPAC[(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid
SMILESC[C@@H](CCNC(=O)O)CC(=O)NC1CCCN(CCc2cccc(-c3ccccn3)c2)CC1O
InChIInChI=1S/C26H36N4O4/c1-19(10-13-28-26(33)34)16-25(32)29-23-9-5-14-30(18-24(23)31)15-11-20-6-4-7-21(17-20)22-8-2-3-12-27-22/h2-4,6-8,12,17,19,23-24,28,31H,5,9-11,13-16,18H2,1H3,(H,29,32)(H,33,34)/t19-,23?,24?/m0/s1
InChIKeyWEYHLHYIGMOCDP-HLJPNSHOSA-N
MW468.60 g/mol
LogP2.92
Rot. Bonds10

About [(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid

[(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid (PubChem CID 69309720) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is [(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid.

Molecular Properties

Compound Name[(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid
PubChem CID69309720
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name[(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid
SMILESC[C@@H](CCNC(=O)O)CC(=O)NC1CCCN(CCc2cccc(-c3ccccn3)c2)CC1O
InChIInChI=1S/C26H36N4O4/c1-19(10-13-28-26(33)34)16-25(32)29-23-9-5-14-30(18-24(23)31)15-11-20-6-4-7-21(17-20)22-8-2-3-12-27-22/h2-4,6-8,12,17,19,23-24,28,31H,5,9-11,13-16,18H2,1H3,(H,29,32)(H,33,34)/t19-,23?,24?/m0/s1
InChIKeyWEYHLHYIGMOCDP-HLJPNSHOSA-N
XLogP2.92
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-3-ol
CID 141047343
N-[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]-4-methylpentanamide
CID 142650656
3-[1-[(3-pyridin-2-ylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 146137457
N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide
CID 10231812
3-(4-carbamoyl-1-methylpyrazol-3-yl)-N-[(3-pyridin-2-ylphenyl)methyl]piperidine-1-carboxamide
CID 128968811
(2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid
CID 95189473
N-[(3R)-1-(2-phenylethyl)piperidin-3-yl]-2-pyridin-2-ylsulfanylacetamide
CID 26403604
N-[1-(2-phenylethyl)piperidin-3-yl]-3-pyridin-2-ylpropanamide
CID 45227413
(3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 56882860
benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate
CID 70088963
N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyridine-4-carboxamide
CID 25460236
3-amino-N-(1-benzylpiperidin-3-yl)butanamide;dihydrochloride
CID 119856024

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid?
The IUPAC name of [(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid (CID 69309720) is [(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid.
What is the SMILES notation for [(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid?
The canonical SMILES for [(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid is C[C@@H](CCNC(=O)O)CC(=O)NC1CCCN(CCc2cccc(-c3ccccn3)c2)CC1O.
What is the InChIKey of [(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid?
The InChIKey is WEYHLHYIGMOCDP-HLJPNSHOSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-19(10-13-28-26(33)34)16-25(32)29-23-9-5-14-30(18-24(23)31)15-11-20-6-4-7-21(17-20)22-8-2-3-12-27-22/h2-4,6-8,12,17,19,23-24,28,31H,5,9-11,13-16,18H2,1H3,(H,29,32)(H,33,34)/t19-,23?,24?/m0/s1.
What are the key properties of [(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid?
[(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid has a molecular weight of 468.60 g/mol, XLogP of 2.92, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid is sourced from PubChem (CID 69309720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).