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

C25H39N9O5 — CID 22651039

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

6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 22651039) has the molecular formula C25H39N9O5 and a molecular weight of 545.65 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 22651039
• Molecular Formula: C25H39N9O5
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.31
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C25H39N9O5/c26-10-4-3-9-19(24(38)39)33-21(35)14-32-23(37)20(12-15-13-31-18-8-2-1-6-16(15)18)34-22(36)17(27)7-5-11-30-25(28)29/h1-2,6,8,13,17,19-20,31H,3-5,7,9-12,14,26-27H2,(H,32,37)(H,33,35)(H,34,36)(H,38,39)(H4,28,29,30)
• InChIKey: VKEOEPMYWSVJKO-UHFFFAOYSA-N
• XLogP: -1.61
• TPSA: 256.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	9
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 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid (CID 22651039) is 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid is NCCCCC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)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-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is VKEOEPMYWSVJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N9O5/c26-10-4-3-9-19(24(38)39)33-21(35)14-32-23(37)20(12-15-13-31-18-8-2-1-6-16(15)18)34-22(36)17(27)7-5-11-30-25(28)29/h1-2,6,8,13,17,19-20,31H,3-5,7,9-12,14,26-27H2,(H,32,37)(H,33,35)(H,34,36)(H,38,39)(H4,28,29,30).

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

6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 545.65 g/mol, XLogP of -1.61, 17 rotatable bonds, 9 hydrogen bond donors, and 7 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-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 22651039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).