(4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C17H32N8O4 — CID 67600485

About (4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 67600485) has the molecular formula C17H32N8O4 and a molecular weight of 412.50 g/mol. Its IUPAC name is (4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 67600485
• Molecular Formula: C17H32N8O4
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.25
• IUPAC Name: (4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCC(NC(C)=O)C(=O)N[C@@H]1CNC(C(=O)NC(CCCN=C(N)N)C(N)=O)C1
• InChI: InChI=1S/C17H32N8O4/c1-3-11(23-9(2)26)15(28)24-10-7-13(22-8-10)16(29)25-12(14(18)27)5-4-6-21-17(19)20/h10-13,22H,3-8H2,1-2H3,(H2,18,27)(H,23,26)(H,24,28)(H,25,29)(H4,19,20,21)/t10-,11?,12?,13?/m0/s1
• InChIKey: VYDWKQLQJVVGIU-DCNVRKPOSA-N
• XLogP: -3.23
• TPSA: 206.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.50
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 (4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 67600485) is (4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CCC(NC(C)=O)C(=O)N[C@@H]1CNC(C(=O)NC(CCCN=C(N)N)C(N)=O)C1.

What is the InChIKey of (4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is VYDWKQLQJVVGIU-DCNVRKPOSA-N. The full InChI is InChI=1S/C17H32N8O4/c1-3-11(23-9(2)26)15(28)24-10-7-13(22-8-10)16(29)25-12(14(18)27)5-4-6-21-17(19)20/h10-13,22H,3-8H2,1-2H3,(H2,18,27)(H,23,26)(H,24,28)(H,25,29)(H4,19,20,21)/t10-,11?,12?,13?/m0/s1.

What are the key properties of (4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 412.50 g/mol, XLogP of -3.23, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67600485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).