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

C24H34N8O7 — CID 19942075

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

2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (PubChem CID 19942075) has the molecular formula C24H34N8O7 and a molecular weight of 546.59 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• PubChem CID: 19942075
• Molecular Formula: C24H34N8O7
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.26
• IUPAC Name: 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• SMILES: CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H34N8O7/c1-12(30-21(36)15(25)9-13-11-29-16-6-3-2-5-14(13)16)20(35)31-17(7-4-8-28-24(26)27)22(37)32-18(23(38)39)10-19(33)34/h2-3,5-6,11-12,15,17-18,29H,4,7-10,25H2,1H3,(H,30,36)(H,31,35)(H,32,37)(H,33,34)(H,38,39)(H4,26,27,28)
• InChIKey: KWCRECQSOCAVHD-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 268.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	-1.88
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 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (CID 19942075) is 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is KWCRECQSOCAVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O7/c1-12(30-21(36)15(25)9-13-11-29-16-6-3-2-5-14(13)16)20(35)31-17(7-4-8-28-24(26)27)22(37)32-18(23(38)39)10-19(33)34/h2-3,5-6,11-12,15,17-18,29H,4,7-10,25H2,1H3,(H,30,36)(H,31,35)(H,32,37)(H,33,34)(H,38,39)(H4,26,27,28).

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

2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid has a molecular weight of 546.59 g/mol, XLogP of -1.88, 15 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid is sourced from PubChem (CID 19942075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).