(2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide

C26H34N6O5S — CID 146029939

About (2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 146029939) has the molecular formula C26H34N6O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is (2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 146029939
• Molecular Formula: C26H34N6O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.23
• IUPAC Name: (2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: CCS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCC(=O)N=C(N)N)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H34N6O5S/c1-2-38(36,37)31-23(22(18-10-5-3-6-11-18)19-12-7-4-8-13-19)25(35)32-17-9-14-20(32)24(34)29-16-15-21(33)30-26(27)28/h3-8,10-13,20,22-23,31H,2,9,14-17H2,1H3,(H,29,34)(H4,27,28,30,33)/t20-,23+/m0/s1
• InChIKey: KJKVUJWLFSMHDY-NZQKXSOJSA-N
• XLogP: 0.42
• TPSA: 177.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide (CID 146029939) is (2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide is CCS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCC(=O)N=C(N)N)C(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is KJKVUJWLFSMHDY-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H34N6O5S/c1-2-38(36,37)31-23(22(18-10-5-3-6-11-18)19-12-7-4-8-13-19)25(35)32-17-9-14-20(32)24(34)29-16-15-21(33)30-26(27)28/h3-8,10-13,20,22-23,31H,2,9,14-17H2,1H3,(H,29,34)(H4,27,28,30,33)/t20-,23+/m0/s1.

What are the key properties of (2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 0.42, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146029939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).