N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide

C30H54N10O5 — CID 20642766

About N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide

N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide (PubChem CID 20642766) has the molecular formula C30H54N10O5 and a molecular weight of 634.83 g/mol. Its IUPAC name is N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide.

Molecular Properties

• Compound Name: N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide
• PubChem CID: 20642766
• Molecular Formula: C30H54N10O5
• Molecular Weight: 634.83 g/mol
• Exact Mass: 634.43
• IUPAC Name: N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide
• SMILES: COc1ccccc1CC(=O)NC(CC(N)=O)C(=O)NCCCCCNCCCNCCCNC(=O)C(N)CCCN=C(N)N
• InChI: InChI=1S/C30H54N10O5/c1-45-25-12-4-3-10-22(25)20-27(42)40-24(21-26(32)41)29(44)38-17-6-2-5-13-35-14-8-15-36-16-9-19-37-28(43)23(31)11-7-18-39-30(33)34/h3-4,10,12,23-24,35-36H,2,5-9,11,13-21,31H2,1H3,(H2,32,41)(H,37,43)(H,38,44)(H,40,42)(H4,33,34,39)
• InChIKey: DXSHTBOGFNPDSR-UHFFFAOYSA-N
• XLogP: -1.66
• TPSA: 254.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.83
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	9
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 N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide?

The IUPAC name of N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide (CID 20642766) is N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide.

What is the SMILES notation for N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide?

The canonical SMILES for N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide is COc1ccccc1CC(=O)NC(CC(N)=O)C(=O)NCCCCCNCCCNCCCNC(=O)C(N)CCCN=C(N)N.

What is the InChIKey of N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide?

The InChIKey is DXSHTBOGFNPDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N10O5/c1-45-25-12-4-3-10-22(25)20-27(42)40-24(21-26(32)41)29(44)38-17-6-2-5-13-35-14-8-15-36-16-9-19-37-28(43)23(31)11-7-18-39-30(33)34/h3-4,10,12,23-24,35-36H,2,5-9,11,13-21,31H2,1H3,(H2,32,41)(H,37,43)(H,38,44)(H,40,42)(H4,33,34,39).

What are the key properties of N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide?

N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide has a molecular weight of 634.83 g/mol, XLogP of -1.66, 26 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2-methoxyphenyl)acetyl]amino]butanediamide is sourced from PubChem (CID 20642766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).