4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid

C25H36N6O6S — CID 158033790

IUPAC4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
SMILES[H]/N=C(\N)N1CCC(C(=O)N2C[C@@H](N3CCN(S(C)(=O)=O)CC3)C[C@H]2C(=O)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C25H36N6O6S/c1-38(36,37)30-12-10-28(11-13-30)20-15-21(22(32)14-17-2-4-19(5-3-17)24(34)35)31(16-20)23(33)18-6-8-29(9-7-18)25(26)27/h2-5,18,20-21H,6-16H2,1H3,(H3,26,27)(H,34,35)/t20-,21-/m0/s1
InChIKeyFHMPXXGXQXGWOK-SFTDATJTSA-N
MW548.67 g/mol
LogP-0.35
Rot. Bonds7

About 4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid

4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 158033790) has the molecular formula C25H36N6O6S and a molecular weight of 548.67 g/mol. Its IUPAC name is 4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
PubChem CID158033790
Molecular FormulaC25H36N6O6S
Molecular Weight548.67 g/mol
Exact Mass548.24
IUPAC Name4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
SMILES[H]/N=C(\N)N1CCC(C(=O)N2C[C@@H](N3CCN(S(C)(=O)=O)CC3)C[C@H]2C(=O)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C25H36N6O6S/c1-38(36,37)30-12-10-28(11-13-30)20-15-21(22(32)14-17-2-4-19(5-3-17)24(34)35)31(16-20)23(33)18-6-8-29(9-7-18)25(26)27/h2-5,18,20-21H,6-16H2,1H3,(H3,26,27)(H,34,35)/t20-,21-/m0/s1
InChIKeyFHMPXXGXQXGWOK-SFTDATJTSA-N
XLogP-0.35
TPSA168.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 158581071
ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate
CID 129129462
benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate
CID 172940744
4-[[1-[4-(diaminomethylideneamino)benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90015630
[4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid
CID 118107700
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105
methyl N-[4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 156758096
N-(1-carbamimidoylpiperidin-4-yl)-4-ethylbenzamide
CID 70653799
4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 158593838
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid
CID 121313011
4-(4-methylsulfonylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 71147624

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid (CID 158033790) is 4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid is [H]/N=C(\N)N1CCC(C(=O)N2C[C@@H](N3CCN(S(C)(=O)=O)CC3)C[C@H]2C(=O)Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid?
The InChIKey is FHMPXXGXQXGWOK-SFTDATJTSA-N. The full InChI is InChI=1S/C25H36N6O6S/c1-38(36,37)30-12-10-28(11-13-30)20-15-21(22(32)14-17-2-4-19(5-3-17)24(34)35)31(16-20)23(33)18-6-8-29(9-7-18)25(26)27/h2-5,18,20-21H,6-16H2,1H3,(H3,26,27)(H,34,35)/t20-,21-/m0/s1.
What are the key properties of 4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid?
4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid has a molecular weight of 548.67 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,4S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 158033790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).