(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide

C33H48N12O4 — CID 46191073

About (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 46191073) has the molecular formula C33H48N12O4 and a molecular weight of 676.83 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 46191073
• Molecular Formula: C33H48N12O4
• Molecular Weight: 676.83 g/mol
• Exact Mass: 676.39
• IUPAC Name: (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C33H48N12O4/c34-28(35)23-14-12-22(13-15-23)20-42-29(47)24(9-4-16-40-32(36)37)44-30(48)26-11-6-18-45(26)31(49)25(10-5-17-41-33(38)39)43-27(46)19-21-7-2-1-3-8-21/h1-3,7-8,12-15,24-26H,4-6,9-11,16-20H2,(H3,34,35)(H,42,47)(H,43,46)(H,44,48)(H4,36,37,40)(H4,38,39,41)/t24-,25-,26-/m0/s1
• InChIKey: UVWCKWRKMTWVNX-GSDHBNRESA-N
• XLogP: -1.10
• TPSA: 286.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.83
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	9
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide (CID 46191073) is (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)cc1.

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

The InChIKey is UVWCKWRKMTWVNX-GSDHBNRESA-N. The full InChI is InChI=1S/C33H48N12O4/c34-28(35)23-14-12-22(13-15-23)20-42-29(47)24(9-4-16-40-32(36)37)44-30(48)26-11-6-18-45(26)31(49)25(10-5-17-41-33(38)39)43-27(46)19-21-7-2-1-3-8-21/h1-3,7-8,12-15,24-26H,4-6,9-11,16-20H2,(H3,34,35)(H,42,47)(H,43,46)(H,44,48)(H4,36,37,40)(H4,38,39,41)/t24-,25-,26-/m0/s1.

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

(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 676.83 g/mol, XLogP of -1.10, 18 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46191073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).