(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

C26H36N8O4S — CID 90714644

About (2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 90714644) has the molecular formula C26H36N8O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 90714644
• Molecular Formula: C26H36N8O4S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.26
• IUPAC Name: (2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@]2(S(=O)(=O)Cc3ccccc3)CCCN2C(=O)[C@@H](N)CCCN=C(N)N)cc1
• InChI: InChI=1S/C26H36N8O4S/c27-21(8-4-14-32-25(30)31)23(35)34-15-5-13-26(34,39(37,38)17-19-6-2-1-3-7-19)24(36)33-16-18-9-11-20(12-10-18)22(28)29/h1-3,6-7,9-12,21H,4-5,8,13-17,27H2,(H3,28,29)(H,33,36)(H4,30,31,32)/t21-,26+/m0/s1
• InChIKey: PNTAMCZSPDGKQM-HFZDXXHNSA-N
• XLogP: -0.10
• TPSA: 223.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	6
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 (2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (CID 90714644) is (2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@]2(S(=O)(=O)Cc3ccccc3)CCCN2C(=O)[C@@H](N)CCCN=C(N)N)cc1.

What is the InChIKey of (2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is PNTAMCZSPDGKQM-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H36N8O4S/c27-21(8-4-14-32-25(30)31)23(35)34-15-5-13-26(34,39(37,38)17-19-6-2-1-3-7-19)24(36)33-16-18-9-11-20(12-10-18)22(28)29/h1-3,6-7,9-12,21H,4-5,8,13-17,27H2,(H3,28,29)(H,33,36)(H4,30,31,32)/t21-,26+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?

(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 556.69 g/mol, XLogP of -0.10, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90714644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).