N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate

C39H38N5O5- — CID 57365924

About N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate

N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate (PubChem CID 57365924) has the molecular formula C39H38N5O5- and a molecular weight of 656.76 g/mol. Its IUPAC name is N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate
• PubChem CID: 57365924
• Molecular Formula: C39H38N5O5-
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.29
• IUPAC Name: N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate
• SMILES: Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)c2ccccc2N(Cc2ccccn2)C(=O)[O-])cc1
• InChI: InChI=1S/C39H39N5O5/c40-30-20-18-29(19-21-30)37(46)43-34(24-28-13-5-2-6-14-28)36(45)25-32(23-27-11-3-1-4-12-27)42-38(47)33-16-7-8-17-35(33)44(39(48)49)26-31-15-9-10-22-41-31/h1-22,32,34,36,45H,23-26,40H2,(H,42,47)(H,43,46)(H,48,49)/p-1/t32-,34-,36-/m0/s1
• InChIKey: UFYDJXHVRGRTDU-MTFQNXCDSA-M
• XLogP: 4.15
• TPSA: 160.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.76
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate?

The IUPAC name of N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate (CID 57365924) is N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate.

What is the SMILES notation for N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate?

The canonical SMILES for N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate is Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)c2ccccc2N(Cc2ccccn2)C(=O)[O-])cc1.

What is the InChIKey of N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate?

The InChIKey is UFYDJXHVRGRTDU-MTFQNXCDSA-M. The full InChI is InChI=1S/C39H39N5O5/c40-30-20-18-29(19-21-30)37(46)43-34(24-28-13-5-2-6-14-28)36(45)25-32(23-27-11-3-1-4-12-27)42-38(47)33-16-7-8-17-35(33)44(39(48)49)26-31-15-9-10-22-41-31/h1-22,32,34,36,45H,23-26,40H2,(H,42,47)(H,43,46)(H,48,49)/p-1/t32-,34-,36-/m0/s1.

What are the key properties of N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate?

N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 656.76 g/mol, XLogP of 4.15, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 57365924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).