(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide

C29H38N4O3 — CID 18660716

IUPAC(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide
SMILESCC(C)[C@H](NOCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccccc1
InChIInChI=1S/C29H38N4O3/c1-21(2)28(33-36-20-25-15-9-10-16-31-25)29(35)32-26(18-23-13-7-4-8-14-23)27(34)19-24(30)17-22-11-5-3-6-12-22/h3-16,21,24,26-28,33-34H,17-20,30H2,1-2H3,(H,32,35)/t24-,26-,27-,28-/m0/s1
InChIKeyRJQCGLZJPYPQLY-VNNZRSTGSA-N
MW490.65 g/mol
LogP3.18
Rot. Bonds14

About (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide

(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide (PubChem CID 18660716) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide
PubChem CID18660716
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide
SMILESCC(C)[C@H](NOCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccccc1
InChIInChI=1S/C29H38N4O3/c1-21(2)28(33-36-20-25-15-9-10-16-31-25)29(35)32-26(18-23-13-7-4-8-14-23)27(34)19-24(30)17-22-11-5-3-6-12-22/h3-16,21,24,26-28,33-34H,17-20,30H2,1-2H3,(H,32,35)/t24-,26-,27-,28-/m0/s1
InChIKeyRJQCGLZJPYPQLY-VNNZRSTGSA-N
XLogP3.18
TPSA109.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18655544
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,4S,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18655529
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70057327
(2R)-N-[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 100948701
[(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate
CID 18655548
pyridin-3-ylmethyl N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 18655512
N-[(2S)-1-[[(2S,3S)-4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 6539265
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
CID 11605032
tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048433
pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91179269
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide?
The IUPAC name of (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide (CID 18660716) is (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide.
What is the SMILES notation for (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide?
The canonical SMILES for (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide is CC(C)[C@H](NOCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide?
The InChIKey is RJQCGLZJPYPQLY-VNNZRSTGSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-21(2)28(33-36-20-25-15-9-10-16-31-25)29(35)32-26(18-23-13-7-4-8-14-23)27(34)19-24(30)17-22-11-5-3-6-12-22/h3-16,21,24,26-28,33-34H,17-20,30H2,1-2H3,(H,32,35)/t24-,26-,27-,28-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide?
(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide has a molecular weight of 490.65 g/mol, XLogP of 3.18, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide is sourced from PubChem (CID 18660716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).