2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide

C17H35N9O3 — CID 166987114

About 2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide

2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide (PubChem CID 166987114) has the molecular formula C17H35N9O3 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide
• PubChem CID: 166987114
• Molecular Formula: C17H35N9O3
• Molecular Weight: 413.53 g/mol
• Exact Mass: 413.29
• IUPAC Name: 2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide
• SMILES: CCCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC
• InChI: InChI=1S/C17H35N9O3/c1-3-6-13(27)25-12(8-5-10-24-17(20)21)15(29)26-11(14(28)22-2)7-4-9-23-16(18)19/h11-12H,3-10H2,1-2H3,(H,22,28)(H,25,27)(H,26,29)(H4,18,19,23)(H4,20,21,24)
• InChIKey: QYPUTZPYWZJBKS-UHFFFAOYSA-N
• XLogP: -2.39
• TPSA: 216.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.53
LogP ≤ 5	-2.39
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-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide?

The IUPAC name of 2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide (CID 166987114) is 2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide.

What is the SMILES notation for 2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide?

The canonical SMILES for 2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide is CCCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC.

What is the InChIKey of 2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide?

The InChIKey is QYPUTZPYWZJBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N9O3/c1-3-6-13(27)25-12(8-5-10-24-17(20)21)15(29)26-11(14(28)22-2)7-4-9-23-16(18)19/h11-12H,3-10H2,1-2H3,(H,22,28)(H,25,27)(H,26,29)(H4,18,19,23)(H4,20,21,24).

What are the key properties of 2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide?

2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide has a molecular weight of 413.53 g/mol, XLogP of -2.39, 14 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 166987114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).