benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C32H48N8O9 — CID 45481906

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 45481906) has the molecular formula C32H48N8O9 and a molecular weight of 688.78 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 45481906
• Molecular Formula: C32H48N8O9
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.35
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H48N8O9/c1-20(2)14-22(16-41)36-29(45)24(15-27-34-12-13-35-27)38-28(44)23(10-6-7-11-33)37-30(46)25(17-42)39-31(47)26(18-43)40-32(48)49-19-21-8-4-3-5-9-21/h3-5,8-9,12-13,16,20,22-26,42-43H,6-7,10-11,14-15,17-19,33H2,1-2H3,(H,34,35)(H,36,45)(H,37,46)(H,38,44)(H,39,47)(H,40,48)/t22-,23-,24-,25-,26-/m0/s1
• InChIKey: QNPQSPPSEIMSIG-LROMGURASA-N
• XLogP: -1.46
• TPSA: 266.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 45481906) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is QNPQSPPSEIMSIG-LROMGURASA-N. The full InChI is InChI=1S/C32H48N8O9/c1-20(2)14-22(16-41)36-29(45)24(15-27-34-12-13-35-27)38-28(44)23(10-6-7-11-33)37-30(46)25(17-42)39-31(47)26(18-43)40-32(48)49-19-21-8-4-3-5-9-21/h3-5,8-9,12-13,16,20,22-26,42-43H,6-7,10-11,14-15,17-19,33H2,1-2H3,(H,34,35)(H,36,45)(H,37,46)(H,38,44)(H,39,47)(H,40,48)/t22-,23-,24-,25-,26-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 688.78 g/mol, XLogP of -1.46, 22 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 45481906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).