2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide

C29H51N9O6 — CID 20642659

About 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide

2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide (PubChem CID 20642659) has the molecular formula C29H51N9O6 and a molecular weight of 621.78 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide.

Molecular Properties

• Compound Name: 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide
• PubChem CID: 20642659
• Molecular Formula: C29H51N9O6
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.40
• IUPAC Name: 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide
• SMILES: NC(N)=NCCCC(N)C(=O)NCCCNCCCNCCCCCNC(=O)C(CC=O)NC(=O)Cc1ccc(O)cc1O
• InChI: InChI=1S/C29H51N9O6/c30-23(7-4-16-37-29(31)32)27(43)35-17-6-14-34-13-5-12-33-11-2-1-3-15-36-28(44)24(10-18-39)38-26(42)19-21-8-9-22(40)20-25(21)41/h8-9,18,20,23-24,33-34,40-41H,1-7,10-17,19,30H2,(H,35,43)(H,36,44)(H,38,42)(H4,31,32,37)
• InChIKey: PBSYVCNCNSLMRJ-UHFFFAOYSA-N
• XLogP: -1.54
• TPSA: 259.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide?

The IUPAC name of 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide (CID 20642659) is 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide.

What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide?

The canonical SMILES for 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide is NC(N)=NCCCC(N)C(=O)NCCCNCCCNCCCCCNC(=O)C(CC=O)NC(=O)Cc1ccc(O)cc1O.

What is the InChIKey of 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide?

The InChIKey is PBSYVCNCNSLMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N9O6/c30-23(7-4-16-37-29(31)32)27(43)35-17-6-14-34-13-5-12-33-11-2-1-3-15-36-28(44)24(10-18-39)38-26(42)19-21-8-9-22(40)20-25(21)41/h8-9,18,20,23-24,33-34,40-41H,1-7,10-17,19,30H2,(H,35,43)(H,36,44)(H,38,42)(H4,31,32,37).

What are the key properties of 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide?

2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide has a molecular weight of 621.78 g/mol, XLogP of -1.54, 25 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide is sourced from PubChem (CID 20642659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).