(2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide

C26H34N8O7S — CID 98465647

About (2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide

(2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 98465647) has the molecular formula C26H34N8O7S and a molecular weight of 602.67 g/mol. Its IUPAC name is (2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 98465647
• Molecular Formula: C26H34N8O7S
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.23
• IUPAC Name: (2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C26H34N8O7S/c1-17-6-12-20(13-7-17)42(40,41)30-16-23(35)33-15-3-5-22(33)25(37)32-21(4-2-14-29-26(27)28)24(36)31-18-8-10-19(11-9-18)34(38)39/h6-13,21-22,30H,2-5,14-16H2,1H3,(H,31,36)(H,32,37)(H4,27,28,29)/t21-,22-/m1/s1
• InChIKey: VYLJFJGMPYBPMN-FGZHOGPDSA-N
• XLogP: 0.35
• TPSA: 232.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide (CID 98465647) is (2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of (2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is VYLJFJGMPYBPMN-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H34N8O7S/c1-17-6-12-20(13-7-17)42(40,41)30-16-23(35)33-15-3-5-22(33)25(37)32-21(4-2-14-29-26(27)28)24(36)31-18-8-10-19(11-9-18)34(38)39/h6-13,21-22,30H,2-5,14-16H2,1H3,(H,31,36)(H,32,37)(H4,27,28,29)/t21-,22-/m1/s1.

What are the key properties of (2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?

(2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 602.67 g/mol, XLogP of 0.35, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 98465647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).