(2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide

C21H25N3O4 — CID 23582244

IUPAC(2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide
SMILESCCCc1ccc(-c2ccc(C(=O)N3C[C@H](N)[C@@H](O)[C@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C21H25N3O4/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)21(27)24-12-17(22)19(25)18(24)20(26)23-28/h4-11,17-19,25,28H,2-3,12,22H2,1H3,(H,23,26)/t17-,18-,19+/m0/s1
InChIKeyCYAFCMGGBURYQB-GBESFXJTSA-N
MW383.45 g/mol
LogP1.32
Rot. Bonds5

About (2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide

(2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 23582244) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide
PubChem CID23582244
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide
SMILESCCCc1ccc(-c2ccc(C(=O)N3C[C@H](N)[C@@H](O)[C@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C21H25N3O4/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)21(27)24-12-17(22)19(25)18(24)20(26)23-28/h4-11,17-19,25,28H,2-3,12,22H2,1H3,(H,23,26)/t17-,18-,19+/m0/s1
InChIKeyCYAFCMGGBURYQB-GBESFXJTSA-N
XLogP1.32
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.32
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 (2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide (CID 23582244) is (2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide is CCCc1ccc(-c2ccc(C(=O)N3C[C@H](N)[C@@H](O)[C@H]3C(=O)NO)cc2)cc1.
What is the InChIKey of (2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is CYAFCMGGBURYQB-GBESFXJTSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)21(27)24-12-17(22)19(25)18(24)20(26)23-28/h4-11,17-19,25,28H,2-3,12,22H2,1H3,(H,23,26)/t17-,18-,19+/m0/s1.
What are the key properties of (2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide?
(2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 1.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-amino-N,3-dihydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23582244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).