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

C21H23N5O3 — CID 10135184

IUPAC(3S,4S)-N-hydroxy-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
SMILESCc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C21H23N5O3/c1-13-23-17-4-2-3-5-19(17)26(13)12-14-6-8-15(9-7-14)20(27)24-18-11-22-10-16(18)21(28)25-29/h2-9,16,18,22,29H,10-12H2,1H3,(H,24,27)(H,25,28)/t16-,18+/m0/s1
InChIKeyCHOIXTQDKMNYCU-FUHWJXTLSA-N
MW393.45 g/mol
LogP1.22
Rot. Bonds5

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

(3S,4S)-N-hydroxy-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide (PubChem CID 10135184) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-hydroxy-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
PubChem CID10135184
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(3S,4S)-N-hydroxy-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
SMILESCc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C21H23N5O3/c1-13-23-17-4-2-3-5-19(17)26(13)12-14-6-8-15(9-7-14)20(27)24-18-11-22-10-16(18)21(28)25-29/h2-9,16,18,22,29H,10-12H2,1H3,(H,24,27)(H,25,28)/t16-,18+/m0/s1
InChIKeyCHOIXTQDKMNYCU-FUHWJXTLSA-N
XLogP1.22
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-hydroxy-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide (CID 10135184) is (3S,4S)-N-hydroxy-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-hydroxy-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-hydroxy-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide is Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3S,4S)-N-hydroxy-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The InChIKey is CHOIXTQDKMNYCU-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13-23-17-4-2-3-5-19(17)26(13)12-14-6-8-15(9-7-14)20(27)24-18-11-22-10-16(18)21(28)25-29/h2-9,16,18,22,29H,10-12H2,1H3,(H,24,27)(H,25,28)/t16-,18+/m0/s1.
What are the key properties of (3S,4S)-N-hydroxy-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
(3S,4S)-N-hydroxy-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-hydroxy-4-[[4-[(2-methylbenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 10135184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).