benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate

C30H43N7O5 — CID 163688302

About benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate

benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 163688302) has the molecular formula C30H43N7O5 and a molecular weight of 581.72 g/mol. Its IUPAC name is benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 163688302
• Molecular Formula: C30H43N7O5
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.33
• IUPAC Name: benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate
• SMILES: NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](CC(=O)[C@@H](N)CCCN=C(N)N)Cc1ccccc1
• InChI: InChI=1S/C30H43N7O5/c31-24(14-9-17-35-29(33)34)26(38)19-23(18-21-10-3-1-4-11-21)28(40)37-25(27(32)39)15-7-8-16-36-30(41)42-20-22-12-5-2-6-13-22/h1-6,10-13,23-25H,7-9,14-20,31H2,(H2,32,39)(H,36,41)(H,37,40)(H4,33,34,35)/t23-,24+,25+/m1/s1
• InChIKey: RWGMGBNICJVACC-DSITVLBTSA-N
• XLogP: 1.25
• TPSA: 218.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate (CID 163688302) is benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate is NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](CC(=O)[C@@H](N)CCCN=C(N)N)Cc1ccccc1.

What is the InChIKey of benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is RWGMGBNICJVACC-DSITVLBTSA-N. The full InChI is InChI=1S/C30H43N7O5/c31-24(14-9-17-35-29(33)34)26(38)19-23(18-21-10-3-1-4-11-21)28(40)37-25(27(32)39)15-7-8-16-36-30(41)42-20-22-12-5-2-6-13-22/h1-6,10-13,23-25H,7-9,14-20,31H2,(H2,32,39)(H,36,41)(H,37,40)(H4,33,34,35)/t23-,24+,25+/m1/s1.

What are the key properties of benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate?

benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 581.72 g/mol, XLogP of 1.25, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 163688302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).