benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate

C49H53N7O5 — CID 68686681

About benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate

benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate (PubChem CID 68686681) has the molecular formula C49H53N7O5 and a molecular weight of 820.01 g/mol. Its IUPAC name is benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
• PubChem CID: 68686681
• Molecular Formula: C49H53N7O5
• Molecular Weight: 820.01 g/mol
• Exact Mass: 819.41
• IUPAC Name: benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)OCc1ccccc1)N1CCN(Cc2ccnc3ccccc23)C1=O
• InChI: InChI=1S/C49H53N7O5/c1-3-35(2)46(56-29-28-54(49(56)60)32-40-25-27-51-43-20-11-10-18-41(40)43)47(58)52-44(30-36-14-6-4-7-15-36)45(57)33-55(53-48(59)61-34-38-16-8-5-9-17-38)31-37-21-23-39(24-22-37)42-19-12-13-26-50-42/h4-27,35,44-46,57H,3,28-34H2,1-2H3,(H,52,58)(H,53,59)/t35-,44-,45-,46-/m0/s1
• InChIKey: BITKCXUZDHZQSF-MYTCNGODSA-N
• XLogP: 7.38
• TPSA: 140.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.01
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

The IUPAC name of benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate (CID 68686681) is benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate.

What is the SMILES notation for benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

The canonical SMILES for benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)OCc1ccccc1)N1CCN(Cc2ccnc3ccccc23)C1=O.

What is the InChIKey of benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

The InChIKey is BITKCXUZDHZQSF-MYTCNGODSA-N. The full InChI is InChI=1S/C49H53N7O5/c1-3-35(2)46(56-29-28-54(49(56)60)32-40-25-27-51-43-20-11-10-18-41(40)43)47(58)52-44(30-36-14-6-4-7-15-36)45(57)33-55(53-48(59)61-34-38-16-8-5-9-17-38)31-37-21-23-39(24-22-37)42-19-12-13-26-50-42/h4-27,35,44-46,57H,3,28-34H2,1-2H3,(H,52,58)(H,53,59)/t35-,44-,45-,46-/m0/s1.

What are the key properties of benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate has a molecular weight of 820.01 g/mol, XLogP of 7.38, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate is sourced from PubChem (CID 68686681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).