6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C45H60N12O8 — CID 22345933

About 6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 22345933) has the molecular formula C45H60N12O8 and a molecular weight of 897.05 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 22345933
• Molecular Formula: C45H60N12O8
• Molecular Weight: 897.05 g/mol
• Exact Mass: 896.47
• IUPAC Name: 6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C45H60N12O8/c46-20-10-9-19-33(44(64)65)53-40(60)35(23-28-14-5-2-6-15-28)55-42(62)36(24-29-26-52-32-18-8-7-16-30(29)32)56-43(63)37(25-38(48)58)57-41(61)34(22-27-12-3-1-4-13-27)54-39(59)31(47)17-11-21-51-45(49)50/h1-8,12-16,18,26,31,33-37,52H,9-11,17,19-25,46-47H2,(H2,48,58)(H,53,60)(H,54,59)(H,55,62)(H,56,63)(H,57,61)(H,64,65)(H4,49,50,51)
• InChIKey: OGZQWAHGJZXKOG-UHFFFAOYSA-N
• XLogP: -0.91
• TPSA: 358.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.05
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

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-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 22345933) is 6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is OGZQWAHGJZXKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N12O8/c46-20-10-9-19-33(44(64)65)53-40(60)35(23-28-14-5-2-6-15-28)55-42(62)36(24-29-26-52-32-18-8-7-16-30(29)32)56-43(63)37(25-38(48)58)57-41(61)34(22-27-12-3-1-4-13-27)54-39(59)31(47)17-11-21-51-45(49)50/h1-8,12-16,18,26,31,33-37,52H,9-11,17,19-25,46-47H2,(H2,48,58)(H,53,60)(H,54,59)(H,55,62)(H,56,63)(H,57,61)(H,64,65)(H4,49,50,51).

What are the key properties of 6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 897.05 g/mol, XLogP of -0.91, 27 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 22345933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).