N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide

C16H30N8O4S — CID 14081823

About N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide

N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 14081823) has the molecular formula C16H30N8O4S and a molecular weight of 430.54 g/mol. Its IUPAC name is N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 14081823
• Molecular Formula: C16H30N8O4S
• Molecular Weight: 430.54 g/mol
• Exact Mass: 430.21
• IUPAC Name: N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide
• SMILES: NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(N)CS
• InChI: InChI=1S/C16H30N8O4S/c17-9(8-29)15(28)24-6-2-4-11(24)14(27)23-10(3-1-5-21-16(19)20)13(26)22-7-12(18)25/h9-11,29H,1-8,17H2,(H2,18,25)(H,22,26)(H,23,27)(H4,19,20,21)
• InChIKey: DWIUQKGXYLTJCE-UHFFFAOYSA-N
• XLogP: -3.63
• TPSA: 212.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.54
LogP ≤ 5	-3.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide (CID 14081823) is N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide is NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(N)CS.

What is the InChIKey of N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide?

The InChIKey is DWIUQKGXYLTJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N8O4S/c17-9(8-29)15(28)24-6-2-4-11(24)14(27)23-10(3-1-5-21-16(19)20)13(26)22-7-12(18)25/h9-11,29H,1-8,17H2,(H2,18,25)(H,22,26)(H,23,27)(H4,19,20,21).

What are the key properties of N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide?

N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 430.54 g/mol, XLogP of -3.63, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 14081823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).