2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid

C33H47N9O5 — CID 174579622

About 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid

2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid (PubChem CID 174579622) has the molecular formula C33H47N9O5 and a molecular weight of 649.80 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
• PubChem CID: 174579622
• Molecular Formula: C33H47N9O5
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.37
• IUPAC Name: 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)O.NC(N)=NCCCC(Nc1ccc2ccccc2c1)C(=O)O.NCCCCC(N)C(N)=O
• InChI: InChI=1S/C16H20N4O2.C11H12N2O2.C6H15N3O/c17-16(18)19-9-3-6-14(15(21)22)20-13-8-7-11-4-1-2-5-12(11)10-13;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-4-2-1-3-5(8)6(9)10/h1-2,4-5,7-8,10,14,20H,3,6,9H2,(H,21,22)(H4,17,18,19);1-4,6,9,13H,5,12H2,(H,14,15);5H,1-4,7-8H2,(H2,9,10)
• InChIKey: SHBGPDFJWSATMY-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 287.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	1.81
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 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid?

The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid (CID 174579622) is 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid.

What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid?

The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid is NC(Cc1c[nH]c2ccccc12)C(=O)O.NC(N)=NCCCC(Nc1ccc2ccccc2c1)C(=O)O.NCCCCC(N)C(N)=O.

What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid?

The InChIKey is SHBGPDFJWSATMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.C11H12N2O2.C6H15N3O/c17-16(18)19-9-3-6-14(15(21)22)20-13-8-7-11-4-1-2-5-12(11)10-13;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-4-2-1-3-5(8)6(9)10/h1-2,4-5,7-8,10,14,20H,3,6,9H2,(H,21,22)(H4,17,18,19);1-4,6,9,13H,5,12H2,(H,14,15);5H,1-4,7-8H2,(H2,9,10).

What are the key properties of 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid?

2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid has a molecular weight of 649.80 g/mol, XLogP of 1.81, 15 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid is sourced from PubChem (CID 174579622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).