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

C22H25N5O5S2 — CID 10185530

IUPAC(3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C22H25N5O5S2/c1-33-22-24-17-5-3-4-6-19(17)27(22)11-14-7-9-15(10-8-14)20(28)23-18-13-26(34(2,31)32)12-16(18)21(29)25-30/h3-10,16,18,30H,11-13H2,1-2H3,(H,23,28)(H,25,29)/t16-,18+/m0/s1
InChIKeyKCHMGFDRLAFCIC-FUHWJXTLSA-N
MW503.61 g/mol
LogP1.30
Rot. Bonds7

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

(3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 10185530) has the molecular formula C22H25N5O5S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID10185530
Molecular FormulaC22H25N5O5S2
Molecular Weight503.61 g/mol
Exact Mass503.13
IUPAC Name(3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C22H25N5O5S2/c1-33-22-24-17-5-3-4-6-19(17)27(22)11-14-7-9-15(10-8-14)20(28)23-18-13-26(34(2,31)32)12-16(18)21(29)25-30/h3-10,16,18,30H,11-13H2,1-2H3,(H,23,28)(H,25,29)/t16-,18+/m0/s1
InChIKeyKCHMGFDRLAFCIC-FUHWJXTLSA-N
XLogP1.30
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-1-methylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 10185530) is (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-methylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-methylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-methylsulfonylpyrrolidine-3-carboxamide is CSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is KCHMGFDRLAFCIC-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H25N5O5S2/c1-33-22-24-17-5-3-4-6-19(17)27(22)11-14-7-9-15(10-8-14)20(28)23-18-13-26(34(2,31)32)12-16(18)21(29)25-30/h3-10,16,18,30H,11-13H2,1-2H3,(H,23,28)(H,25,29)/t16-,18+/m0/s1.
What are the key properties of (3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-methylsulfonylpyrrolidine-3-carboxamide?
(3S,4S)-N-hydroxy-4-[[4-[(2-methylsulfanylbenzimidazol-1-yl)methyl]benzoyl]amino]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 10185530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).