3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid

C29H55N13O9 — CID 91545322

About 3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid

3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid (PubChem CID 91545322) has the molecular formula C29H55N13O9 and a molecular weight of 729.84 g/mol. Its IUPAC name is 3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid
• PubChem CID: 91545322
• Molecular Formula: C29H55N13O9
• Molecular Weight: 729.84 g/mol
• Exact Mass: 729.42
• IUPAC Name: 3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid
• SMILES: CC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN
• InChI: InChI=1S/C29H55N13O9/c1-15(23(47)41-20(16(2)44)13-22(45)46)38-27(51)21(14-43)42-26(50)19(9-6-12-37-29(34)35)40-25(49)18(8-5-11-36-28(32)33)39-24(48)17(31)7-3-4-10-30/h15,17-21,43H,3-14,30-31H2,1-2H3,(H,38,51)(H,39,48)(H,40,49)(H,41,47)(H,42,50)(H,45,46)(H4,32,33,36)(H4,34,35,37)
• InChIKey: LRFRSOWCEIUEKX-UHFFFAOYSA-N
• XLogP: -5.95
• TPSA: 400.94 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.84
LogP ≤ 5	-5.95
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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 3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid?

The IUPAC name of 3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid (CID 91545322) is 3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid.

What is the SMILES notation for 3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid?

The canonical SMILES for 3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid is CC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN.

What is the InChIKey of 3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid?

The InChIKey is LRFRSOWCEIUEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N13O9/c1-15(23(47)41-20(16(2)44)13-22(45)46)38-27(51)21(14-43)42-26(50)19(9-6-12-37-29(34)35)40-25(49)18(8-5-11-36-28(32)33)39-24(48)17(31)7-3-4-10-30/h15,17-21,43H,3-14,30-31H2,1-2H3,(H,38,51)(H,39,48)(H,40,49)(H,41,47)(H,42,50)(H,45,46)(H4,32,33,36)(H4,34,35,37).

What are the key properties of 3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid?

3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid has a molecular weight of 729.84 g/mol, XLogP of -5.95, 26 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 91545322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).