2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid

C24H30N6O6S — CID 135377137

IUPAC2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid
SMILESNC(N)=NCCC(=O)Nc1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H30N6O6S/c25-24(26)27-13-12-21(31)28-17-10-8-16(9-11-17)15-19(23(33)34)29-22(32)20-7-4-14-30(20)37(35,36)18-5-2-1-3-6-18/h1-3,5-6,8-11,19-20H,4,7,12-15H2,(H,28,31)(H,29,32)(H,33,34)(H4,25,26,27)
InChIKeyNQGYZJOUXGPHEL-UHFFFAOYSA-N
MW530.61 g/mol
LogP0.25
Rot. Bonds11

About 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid

2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid (PubChem CID 135377137) has the molecular formula C24H30N6O6S and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid
PubChem CID135377137
Molecular FormulaC24H30N6O6S
Molecular Weight530.61 g/mol
Exact Mass530.19
IUPAC Name2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid
SMILESNC(N)=NCCC(=O)Nc1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H30N6O6S/c25-24(26)27-13-12-21(31)28-17-10-8-16(9-11-17)15-19(23(33)34)29-22(32)20-7-4-14-30(20)37(35,36)18-5-2-1-3-6-18/h1-3,5-6,8-11,19-20H,4,7,12-15H2,(H,28,31)(H,29,32)(H,33,34)(H4,25,26,27)
InChIKeyNQGYZJOUXGPHEL-UHFFFAOYSA-N
XLogP0.25
TPSA197.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 146025946
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid
CID 138611805
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid
CID 131977626
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid
CID 87878003
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 66750764
3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611801
(2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22096132
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
(2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 159731696

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid?
The IUPAC name of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid (CID 135377137) is 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid is NC(N)=NCCC(=O)Nc1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid?
The InChIKey is NQGYZJOUXGPHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O6S/c25-24(26)27-13-12-21(31)28-17-10-8-16(9-11-17)15-19(23(33)34)29-22(32)20-7-4-14-30(20)37(35,36)18-5-2-1-3-6-18/h1-3,5-6,8-11,19-20H,4,7,12-15H2,(H,28,31)(H,29,32)(H,33,34)(H4,25,26,27).
What are the key properties of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid?
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid has a molecular weight of 530.61 g/mol, XLogP of 0.25, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 135377137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).