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

C29H48N10O5 — CID 19946465

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

6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (PubChem CID 19946465) has the molecular formula C29H48N10O5 and a molecular weight of 616.77 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• PubChem CID: 19946465
• Molecular Formula: C29H48N10O5
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.38
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C29H48N10O5/c30-13-5-3-10-22(37-25(40)20(32)16-18-17-36-21-9-2-1-8-19(18)21)26(41)38-23(12-7-15-35-29(33)34)27(42)39-24(28(43)44)11-4-6-14-31/h1-2,8-9,17,20,22-24,36H,3-7,10-16,30-32H2,(H,37,40)(H,38,41)(H,39,42)(H,43,44)(H4,33,34,35)
• InChIKey: JLEXDYIXUUKVCK-UHFFFAOYSA-N
• XLogP: -1.11
• TPSA: 282.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	10
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-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (CID 19946465) is 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is JLEXDYIXUUKVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N10O5/c30-13-5-3-10-22(37-25(40)20(32)16-18-17-36-21-9-2-1-8-19(18)21)26(41)38-23(12-7-15-35-29(33)34)27(42)39-24(28(43)44)11-4-6-14-31/h1-2,8-9,17,20,22-24,36H,3-7,10-16,30-32H2,(H,37,40)(H,38,41)(H,39,42)(H,43,44)(H4,33,34,35).

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

6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid has a molecular weight of 616.77 g/mol, XLogP of -1.11, 21 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 19946465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).