(3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide

C21H23N5O3S — CID 10273985

IUPAC(3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
SMILESCSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C21H23N5O3S/c1-30-21-24-16-4-2-3-5-18(16)26(21)12-13-6-8-14(9-7-13)19(27)23-17-11-22-10-15(17)20(28)25-29/h2-9,15,17,22,29H,10-12H2,1H3,(H,23,27)(H,25,28)/t15-,17+/m0/s1
InChIKeyXUGIQJJECDDGBH-DOTOQJQBSA-N
MW425.51 g/mol
LogP1.63
Rot. Bonds6

About (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide

(3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide (PubChem CID 10273985) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
PubChem CID10273985
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name(3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
SMILESCSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C21H23N5O3S/c1-30-21-24-16-4-2-3-5-18(16)26(21)12-13-6-8-14(9-7-13)19(27)23-17-11-22-10-15(17)20(28)25-29/h2-9,15,17,22,29H,10-12H2,1H3,(H,23,27)(H,25,28)/t15-,17+/m0/s1
InChIKeyXUGIQJJECDDGBH-DOTOQJQBSA-N
XLogP1.63
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide (CID 10273985) is (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide is CSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The InChIKey is XUGIQJJECDDGBH-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-30-21-24-16-4-2-3-5-18(16)26(21)12-13-6-8-14(9-7-13)19(27)23-17-11-22-10-15(17)20(28)25-29/h2-9,15,17,22,29H,10-12H2,1H3,(H,23,27)(H,25,28)/t15-,17+/m0/s1.
What are the key properties of (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
(3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 10273985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).