6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C27H42N10O5 — CID 18243963

About 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 18243963) has the molecular formula C27H42N10O5 and a molecular weight of 586.70 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 18243963
• Molecular Formula: C27H42N10O5
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.33
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C27H42N10O5/c28-11-5-4-10-20(26(41)42)35-24(39)21(13-17-7-2-1-3-8-17)37-25(40)22(14-18-15-32-16-34-18)36-23(38)19(29)9-6-12-33-27(30)31/h1-3,7-8,15-16,19-22H,4-6,9-14,28-29H2,(H,32,34)(H,35,39)(H,36,38)(H,37,40)(H,41,42)(H4,30,31,33)
• InChIKey: ZNNLOXXROUBNSA-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 269.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	9
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 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 18243963) is 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is ZNNLOXXROUBNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N10O5/c28-11-5-4-10-20(26(41)42)35-24(39)21(13-17-7-2-1-3-8-17)37-25(40)22(14-18-15-32-16-34-18)36-23(38)19(29)9-6-12-33-27(30)31/h1-3,7-8,15-16,19-22H,4-6,9-14,28-29H2,(H,32,34)(H,35,39)(H,36,38)(H,37,40)(H,41,42)(H4,30,31,33).

What are the key properties of 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 586.70 g/mol, XLogP of -1.76, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18243963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).