6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

C21H40N10O7 — CID 22701020

About 6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 22701020) has the molecular formula C21H40N10O7 and a molecular weight of 544.61 g/mol. Its IUPAC name is 6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 22701020
• Molecular Formula: C21H40N10O7
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.31
• IUPAC Name: 6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C21H40N10O7/c22-8-2-1-4-13(20(37)38)30-19(36)14(10-16(25)33)31-18(35)12(5-3-9-28-21(26)27)29-17(34)11(23)6-7-15(24)32/h11-14H,1-10,22-23H2,(H2,24,32)(H2,25,33)(H,29,34)(H,30,36)(H,31,35)(H,37,38)(H4,26,27,28)
• InChIKey: HKMJMJNGUMJSCU-UHFFFAOYSA-N
• XLogP: -4.82
• TPSA: 327.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (CID 22701020) is 6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is HKMJMJNGUMJSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N10O7/c22-8-2-1-4-13(20(37)38)30-19(36)14(10-16(25)33)31-18(35)12(5-3-9-28-21(26)27)29-17(34)11(23)6-7-15(24)32/h11-14H,1-10,22-23H2,(H2,24,32)(H2,25,33)(H,29,34)(H,30,36)(H,31,35)(H,37,38)(H4,26,27,28).

What are the key properties of 6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 544.61 g/mol, XLogP of -4.82, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 22701020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).