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

C24H27N3O4 — CID 25138264

IUPAC(3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
SMILESCC(C)c1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C24H27N3O4/c1-14(2)22-18(17-5-3-4-6-21(17)31-22)11-15-7-9-16(10-8-15)23(28)26-20-13-25-12-19(20)24(29)27-30/h3-10,14,19-20,25,30H,11-13H2,1-2H3,(H,26,28)(H,27,29)/t19-,20+/m0/s1
InChIKeyYJSYFCHNFUBPQY-VQTJNVASSA-N
MW421.50 g/mol
LogP2.97
Rot. Bonds6

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

(3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide (PubChem CID 25138264) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
PubChem CID25138264
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
SMILESCC(C)c1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C24H27N3O4/c1-14(2)22-18(17-5-3-4-6-21(17)31-22)11-15-7-9-16(10-8-15)23(28)26-20-13-25-12-19(20)24(29)27-30/h3-10,14,19-20,25,30H,11-13H2,1-2H3,(H,26,28)(H,27,29)/t19-,20+/m0/s1
InChIKeyYJSYFCHNFUBPQY-VQTJNVASSA-N
XLogP2.97
TPSA103.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide (CID 25138264) is (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide is CC(C)c1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The InChIKey is YJSYFCHNFUBPQY-VQTJNVASSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-14(2)22-18(17-5-3-4-6-21(17)31-22)11-15-7-9-16(10-8-15)23(28)26-20-13-25-12-19(20)24(29)27-30/h3-10,14,19-20,25,30H,11-13H2,1-2H3,(H,26,28)(H,27,29)/t19-,20+/m0/s1.
What are the key properties of (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
(3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-hydroxy-4-[[4-[(2-propan-2-yl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 25138264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).