benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(4-bromophenyl)-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

C35H49BrN6O9 — CID 45481920

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(4-bromophenyl)-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-(4-bromophenyl)-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 45481920) has the molecular formula C35H49BrN6O9 and a molecular weight of 777.71 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(4-bromophenyl)-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-(4-bromophenyl)-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: 45481920
• Molecular Formula: C35H49BrN6O9
• Molecular Weight: 777.71 g/mol
• Exact Mass: 776.27
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(4-bromophenyl)-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](Cc1ccc(Br)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C35H49BrN6O9/c1-22(2)16-26(18-43)38-32(47)28(17-23-11-13-25(36)14-12-23)40-31(46)27(10-6-7-15-37)39-33(48)29(19-44)41-34(49)30(20-45)42-35(50)51-21-24-8-4-3-5-9-24/h3-5,8-9,11-14,18,22,26-30,44-45H,6-7,10,15-17,19-21,37H2,1-2H3,(H,38,47)(H,39,48)(H,40,46)(H,41,49)(H,42,50)/t26-,27-,28-,29-,30-/m0/s1
• InChIKey: DEOGRAGWCZVJER-IIZANFQQSA-N
• XLogP: 0.58
• TPSA: 238.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.71
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-(4-bromophenyl)-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-(4-bromophenyl)-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 45481920) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(4-bromophenyl)-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-(4-bromophenyl)-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-(4-bromophenyl)-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](Cc1ccc(Br)cc1)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-(4-bromophenyl)-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 DEOGRAGWCZVJER-IIZANFQQSA-N. The full InChI is InChI=1S/C35H49BrN6O9/c1-22(2)16-26(18-43)38-32(47)28(17-23-11-13-25(36)14-12-23)40-31(46)27(10-6-7-15-37)39-33(48)29(19-44)41-34(49)30(20-45)42-35(50)51-21-24-8-4-3-5-9-24/h3-5,8-9,11-14,18,22,26-30,44-45H,6-7,10,15-17,19-21,37H2,1-2H3,(H,38,47)(H,39,48)(H,40,46)(H,41,49)(H,42,50)/t26-,27-,28-,29-,30-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(4-bromophenyl)-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-(4-bromophenyl)-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 777.71 g/mol, XLogP of 0.58, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(4-bromophenyl)-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 45481920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).