[1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid

C30H38N4O4 — CID 87640113

About [1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid

[1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid (PubChem CID 87640113) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is [1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 87640113
• Molecular Formula: C30H38N4O4
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.29
• IUPAC Name: [1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)(C=O)C(CN[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@@H](N)Cc1ccccc1)NC(=O)O
• InChI: InChI=1S/C30H38N4O4/c1-30(2,20-35)28(34-29(37)38)19-33-24(18-27(36)25(31)17-21-8-4-3-5-9-21)16-22-11-13-23(14-12-22)26-10-6-7-15-32-26/h3-15,20,24-25,27-28,33-34,36H,16-19,31H2,1-2H3,(H,37,38)/t24-,25-,27-,28?/m0/s1
• InChIKey: NAOUROAEXZYSED-UYCXCSBCSA-N
• XLogP: 3.43
• TPSA: 137.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid (CID 87640113) is [1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid is CC(C)(C=O)C(CN[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@@H](N)Cc1ccccc1)NC(=O)O.

What is the InChIKey of [1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid?

The InChIKey is NAOUROAEXZYSED-UYCXCSBCSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-30(2,20-35)28(34-29(37)38)19-33-24(18-27(36)25(31)17-21-8-4-3-5-9-21)16-22-11-13-23(14-12-22)26-10-6-7-15-32-26/h3-15,20,24-25,27-28,33-34,36H,16-19,31H2,1-2H3,(H,37,38)/t24-,25-,27-,28?/m0/s1.

What are the key properties of [1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid?

[1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid has a molecular weight of 518.66 g/mol, XLogP of 3.43, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S,4S,5S)-5-amino-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87640113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).