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

C19H27N7O4 — CID 18224579

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

2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 18224579) has the molecular formula C19H27N7O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• PubChem CID: 18224579
• Molecular Formula: C19H27N7O4
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.21
• IUPAC Name: 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
• InChI: InChI=1S/C19H27N7O4/c20-13(8-11-9-24-14-5-2-1-4-12(11)14)17(29)26-15(6-3-7-23-19(21)22)18(30)25-10-16(27)28/h1-2,4-5,9,13,15,24H,3,6-8,10,20H2,(H,25,30)(H,26,29)(H,27,28)(H4,21,22,23)
• InChIKey: SCQBNMKLZVCXNX-UHFFFAOYSA-N
• XLogP: -1.22
• TPSA: 201.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

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-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 18224579) is 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is NC(N)=NCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.

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

The InChIKey is SCQBNMKLZVCXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O4/c20-13(8-11-9-24-14-5-2-1-4-12(11)14)17(29)26-15(6-3-7-23-19(21)22)18(30)25-10-16(27)28/h1-2,4-5,9,13,15,24H,3,6-8,10,20H2,(H,25,30)(H,26,29)(H,27,28)(H4,21,22,23).

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

2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid has a molecular weight of 417.47 g/mol, XLogP of -1.22, 11 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 18224579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).