5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid

C25H46N10O9 — CID 88682933

About 5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid

5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid (PubChem CID 88682933) has the molecular formula C25H46N10O9 and a molecular weight of 630.70 g/mol. Its IUPAC name is 5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 88682933
• Molecular Formula: C25H46N10O9
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.34
• IUPAC Name: 5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C25H46N10O9/c1-13(20(39)34-17(8-9-19(37)38)23(42)33-14(2)24(43)44)32-18(36)12-31-22(41)16(7-5-11-30-25(28)29)35-21(40)15(27)6-3-4-10-26/h13-17H,3-12,26-27H2,1-2H3,(H,31,41)(H,32,36)(H,33,42)(H,34,39)(H,35,40)(H,37,38)(H,43,44)(H4,28,29,30)
• InChIKey: KJYWLTAPPADERW-UHFFFAOYSA-N
• XLogP: -4.46
• TPSA: 336.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	-4.46
H-Bond Donors ≤ 5	11
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 5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of 5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid (CID 88682933) is 5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid is CC(NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid?

The InChIKey is KJYWLTAPPADERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N10O9/c1-13(20(39)34-17(8-9-19(37)38)23(42)33-14(2)24(43)44)32-18(36)12-31-22(41)16(7-5-11-30-25(28)29)35-21(40)15(27)6-3-4-10-26/h13-17H,3-12,26-27H2,1-2H3,(H,31,41)(H,32,36)(H,33,42)(H,34,39)(H,35,40)(H,37,38)(H,43,44)(H4,28,29,30).

What are the key properties of 5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid?

5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid has a molecular weight of 630.70 g/mol, XLogP of -4.46, 22 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 88682933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).