4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid

C25H31N7O6S — CID 90015630

IUPAC4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCS(=O)(=O)N1CCN(C2CC(C(=O)Nc3ccc(C(=O)O)cc3)N(C(=O)c3ccc(N=C(N)N)cc3)C2)CC1
InChIInChI=1S/C25H31N7O6S/c1-39(37,38)31-12-10-30(11-13-31)20-14-21(22(33)28-18-8-4-17(5-9-18)24(35)36)32(15-20)23(34)16-2-6-19(7-3-16)29-25(26)27/h2-9,20-21H,10-15H2,1H3,(H,28,33)(H,35,36)(H4,26,27,29)
InChIKeyDPYNXWPMBIKEJS-UHFFFAOYSA-N
MW557.63 g/mol
LogP0.09
Rot. Bonds7

About 4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid

4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 90015630) has the molecular formula C25H31N7O6S and a molecular weight of 557.63 g/mol. Its IUPAC name is 4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID90015630
Molecular FormulaC25H31N7O6S
Molecular Weight557.63 g/mol
Exact Mass557.21
IUPAC Name4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCS(=O)(=O)N1CCN(C2CC(C(=O)Nc3ccc(C(=O)O)cc3)N(C(=O)c3ccc(N=C(N)N)cc3)C2)CC1
InChIInChI=1S/C25H31N7O6S/c1-39(37,38)31-12-10-30(11-13-31)20-14-21(22(33)28-18-8-4-17(5-9-18)24(35)36)32(15-20)23(34)16-2-6-19(7-3-16)29-25(26)27/h2-9,20-21H,10-15H2,1H3,(H,28,33)(H,35,36)(H4,26,27,29)
InChIKeyDPYNXWPMBIKEJS-UHFFFAOYSA-N
XLogP0.09
TPSA191.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid (CID 90015630) is 4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid is CS(=O)(=O)N1CCN(C2CC(C(=O)Nc3ccc(C(=O)O)cc3)N(C(=O)c3ccc(N=C(N)N)cc3)C2)CC1.
What is the InChIKey of 4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is DPYNXWPMBIKEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O6S/c1-39(37,38)31-12-10-30(11-13-31)20-14-21(22(33)28-18-8-4-17(5-9-18)24(35)36)32(15-20)23(34)16-2-6-19(7-3-16)29-25(26)27/h2-9,20-21H,10-15H2,1H3,(H,28,33)(H,35,36)(H4,26,27,29).
What are the key properties of 4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid?
4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 557.63 g/mol, XLogP of 0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 90015630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).