2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide

C16H33N9O3 — CID 134188384

About 2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide

2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide (PubChem CID 134188384) has the molecular formula C16H33N9O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide.

Molecular Properties

• Compound Name: 2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide
• PubChem CID: 134188384
• Molecular Formula: C16H33N9O3
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.27
• IUPAC Name: 2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide
• SMILES: CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(C)CCCN=C(N)N
• InChI: InChI=1S/C16H33N9O3/c1-10(5-3-7-21-15(17)18)24-13(27)9-23-14(28)12(25-11(2)26)6-4-8-22-16(19)20/h10,12H,3-9H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)(H4,17,18,21)(H4,19,20,22)
• InChIKey: FZPUTPKUUGOZOT-UHFFFAOYSA-N
• XLogP: -2.78
• TPSA: 216.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

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 2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide?

The IUPAC name of 2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide (CID 134188384) is 2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide.

What is the SMILES notation for 2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide?

The canonical SMILES for 2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide is CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(C)CCCN=C(N)N.

What is the InChIKey of 2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide?

The InChIKey is FZPUTPKUUGOZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N9O3/c1-10(5-3-7-21-15(17)18)24-13(27)9-23-14(28)12(25-11(2)26)6-4-8-22-16(19)20/h10,12H,3-9H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)(H4,17,18,21)(H4,19,20,22).

What are the key properties of 2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide?

2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide has a molecular weight of 399.50 g/mol, XLogP of -2.78, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 134188384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).