benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate

C33H42N6O6 — CID 10651490

About benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate

benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate (PubChem CID 10651490) has the molecular formula C33H42N6O6 and a molecular weight of 618.74 g/mol. Its IUPAC name is benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate
• PubChem CID: 10651490
• Molecular Formula: C33H42N6O6
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.32
• IUPAC Name: benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate
• SMILES: NC(=O)[C@H](CC(=O)NCCNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCC(O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C33H42N6O6/c34-26(18-23-10-4-1-5-11-23)29(40)21-38-28(19-24-12-6-2-7-13-24)32(43)39-27(31(35)42)20-30(41)36-16-17-37-33(44)45-22-25-14-8-3-9-15-25/h1-15,26-29,38,40H,16-22,34H2,(H2,35,42)(H,36,41)(H,37,44)(H,39,43)/t26-,27-,28-,29?/m0/s1
• InChIKey: GXKHSTFLKJXEIU-QNKVVAGZSA-N
• XLogP: 0.52
• TPSA: 197.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate?

The IUPAC name of benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate (CID 10651490) is benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate is NC(=O)[C@H](CC(=O)NCCNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCC(O)[C@@H](N)Cc1ccccc1.

What is the InChIKey of benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate?

The InChIKey is GXKHSTFLKJXEIU-QNKVVAGZSA-N. The full InChI is InChI=1S/C33H42N6O6/c34-26(18-23-10-4-1-5-11-23)29(40)21-38-28(19-24-12-6-2-7-13-24)32(43)39-27(31(35)42)20-30(41)36-16-17-37-33(44)45-22-25-14-8-3-9-15-25/h1-15,26-29,38,40H,16-22,34H2,(H2,35,42)(H,36,41)(H,37,44)(H,39,43)/t26-,27-,28-,29?/m0/s1.

What are the key properties of benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate?

benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate has a molecular weight of 618.74 g/mol, XLogP of 0.52, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[(3S)-4-amino-3-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 10651490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).