benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate

C37H55N9O7 — CID 151024679

About benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate

benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 151024679) has the molecular formula C37H55N9O7 and a molecular weight of 737.90 g/mol. Its IUPAC name is benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 151024679
• Molecular Formula: C37H55N9O7
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.42
• IUPAC Name: benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
• SMILES: NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC1CCOCC1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C37H55N9O7/c38-28(22-25-10-3-1-4-11-25)33(48)45-30(15-9-19-42-36(40)41)34(49)46-31(23-26-16-20-52-21-17-26)35(50)44-29(32(39)47)14-7-8-18-43-37(51)53-24-27-12-5-2-6-13-27/h1-6,10-13,26,28-31H,7-9,14-24,38H2,(H2,39,47)(H,43,51)(H,44,50)(H,45,48)(H,46,49)(H4,40,41,42)/t28-,29-,30+,31-/m0/s1
• InChIKey: LYUNSDBGLMBEJZ-MBEDZMRZSA-N
• XLogP: 0.46
• TPSA: 268.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate (CID 151024679) is benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate is NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC1CCOCC1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1.

What is the InChIKey of benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is LYUNSDBGLMBEJZ-MBEDZMRZSA-N. The full InChI is InChI=1S/C37H55N9O7/c38-28(22-25-10-3-1-4-11-25)33(48)45-30(15-9-19-42-36(40)41)34(49)46-31(23-26-16-20-52-21-17-26)35(50)44-29(32(39)47)14-7-8-18-43-37(51)53-24-27-12-5-2-6-13-27/h1-6,10-13,26,28-31H,7-9,14-24,38H2,(H2,39,47)(H,43,51)(H,44,50)(H,45,48)(H,46,49)(H4,40,41,42)/t28-,29-,30+,31-/m0/s1.

What are the key properties of benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate?

benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 737.90 g/mol, XLogP of 0.46, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 151024679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).