benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate

C32H35N3O3 — CID 86726193

About benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate

benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate (PubChem CID 86726193) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate
• PubChem CID: 86726193
• Molecular Formula: C32H35N3O3
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.27
• IUPAC Name: benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate
• SMILES: Cc1cccc(-c2ccc(C[C@H](NC(=O)OCc3ccccc3)[C@@H](O)C[C@@H](N)Cc3ccccc3)cc2)n1
• InChI: InChI=1S/C32H35N3O3/c1-23-9-8-14-29(34-23)27-17-15-25(16-18-27)20-30(35-32(37)38-22-26-12-6-3-7-13-26)31(36)21-28(33)19-24-10-4-2-5-11-24/h2-18,28,30-31,36H,19-22,33H2,1H3,(H,35,37)/t28-,30-,31-/m0/s1
• InChIKey: UFGQYHRKFJPYDJ-ASVWTAOFSA-N
• XLogP: 5.22
• TPSA: 97.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate (CID 86726193) is benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate is Cc1cccc(-c2ccc(C[C@H](NC(=O)OCc3ccccc3)[C@@H](O)C[C@@H](N)Cc3ccccc3)cc2)n1.

What is the InChIKey of benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate?

The InChIKey is UFGQYHRKFJPYDJ-ASVWTAOFSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-23-9-8-14-29(34-23)27-17-15-25(16-18-27)20-30(35-32(37)38-22-26-12-6-3-7-13-26)31(36)21-28(33)19-24-10-4-2-5-11-24/h2-18,28,30-31,36H,19-22,33H2,1H3,(H,35,37)/t28-,30-,31-/m0/s1.

What are the key properties of benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate?

benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate has a molecular weight of 509.65 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 86726193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).