2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C26H41N9O5 — CID 18302661

About 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18302661) has the molecular formula C26H41N9O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18302661
• Molecular Formula: C26H41N9O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.32
• IUPAC Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(NC(=O)C(N)CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C26H41N9O5/c1-15(33-23(37)18(28)8-4-5-11-27)22(36)35-21(13-16-14-32-19-9-3-2-7-17(16)19)24(38)34-20(25(39)40)10-6-12-31-26(29)30/h2-3,7,9,14-15,18,20-21,32H,4-6,8,10-13,27-28H2,1H3,(H,33,37)(H,34,38)(H,35,36)(H,39,40)(H4,29,30,31)
• InChIKey: JGRWZDFDHQWGET-UHFFFAOYSA-N
• XLogP: -1.22
• TPSA: 256.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	-1.22
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-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18302661) is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(NC(=O)C(N)CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is JGRWZDFDHQWGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N9O5/c1-15(33-23(37)18(28)8-4-5-11-27)22(36)35-21(13-16-14-32-19-9-3-2-7-17(16)19)24(38)34-20(25(39)40)10-6-12-31-26(29)30/h2-3,7,9,14-15,18,20-21,32H,4-6,8,10-13,27-28H2,1H3,(H,33,37)(H,34,38)(H,35,36)(H,39,40)(H4,29,30,31).

What are the key properties of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 559.67 g/mol, XLogP of -1.22, 17 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18302661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).