benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

C28H38N6O6 — CID 73350441

About benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 73350441) has the molecular formula C28H38N6O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 73350441
• Molecular Formula: C28H38N6O6
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.29
• IUPAC Name: benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(N)=O
• InChI: InChI=1S/C28H38N6O6/c29-16-8-7-13-21(25(31)36)32-27(38)23(17-19-9-3-1-4-10-19)33-26(37)22(14-15-24(30)35)34-28(39)40-18-20-11-5-2-6-12-20/h1-6,9-12,21-23H,7-8,13-18,29H2,(H2,30,35)(H2,31,36)(H,32,38)(H,33,37)(H,34,39)/t21-,22-,23-/m0/s1
• InChIKey: VTFITTQTKXYJQM-VABKMULXSA-N
• XLogP: 0.37
• TPSA: 208.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 73350441) is benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(N)=O.

What is the InChIKey of benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is VTFITTQTKXYJQM-VABKMULXSA-N. The full InChI is InChI=1S/C28H38N6O6/c29-16-8-7-13-21(25(31)36)32-27(38)23(17-19-9-3-1-4-10-19)33-26(37)22(14-15-24(30)35)34-28(39)40-18-20-11-5-2-6-12-20/h1-6,9-12,21-23H,7-8,13-18,29H2,(H2,30,35)(H2,31,36)(H,32,38)(H,33,37)(H,34,39)/t21-,22-,23-/m0/s1.

What are the key properties of benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 554.65 g/mol, XLogP of 0.37, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 73350441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).