benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate

C29H42N8O5 — CID 88596469

About benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate (PubChem CID 88596469) has the molecular formula C29H42N8O5 and a molecular weight of 582.71 g/mol. Its IUPAC name is benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
• PubChem CID: 88596469
• Molecular Formula: C29H42N8O5
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.33
• IUPAC Name: benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
• SMILES: NCCCC[C@@H](C(N)=O)N(C(=O)OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CCCN=C(N)N
• InChI: InChI=1S/C29H42N8O5/c30-16-8-7-15-24(25(32)38)37(29(41)42-19-21-12-5-2-6-13-21)27(40)23(18-20-10-3-1-4-11-20)36-26(39)22(31)14-9-17-35-28(33)34/h1-6,10-13,22-24H,7-9,14-19,30-31H2,(H2,32,38)(H,36,39)(H4,33,34,35)/t22-,23+,24+/m1/s1
• InChIKey: RJJMJXXKGYASEL-SGNDLWITSA-N
• XLogP: 0.24
• TPSA: 235.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate (CID 88596469) is benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate is NCCCC[C@@H](C(N)=O)N(C(=O)OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CCCN=C(N)N.

What is the InChIKey of benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate?

The InChIKey is RJJMJXXKGYASEL-SGNDLWITSA-N. The full InChI is InChI=1S/C29H42N8O5/c30-16-8-7-15-24(25(32)38)37(29(41)42-19-21-12-5-2-6-13-21)27(40)23(18-20-10-3-1-4-11-20)36-26(39)22(31)14-9-17-35-28(33)34/h1-6,10-13,22-24H,7-9,14-19,30-31H2,(H2,32,38)(H,36,39)(H4,33,34,35)/t22-,23+,24+/m1/s1.

What are the key properties of benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate?

benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate has a molecular weight of 582.71 g/mol, XLogP of 0.24, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 88596469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).