(2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide

C19H29N3O4 — CID 5276348

IUPAC(2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide
SMILESCCCC(C)NC(=O)[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C19H29N3O4/c1-5-7-12(2)20-18(25)16-17(24)15(23)11-22(16)19(26)13-8-6-9-14(10-13)21(3)4/h6,8-10,12,15-17,23-24H,5,7,11H2,1-4H3,(H,20,25)/t12?,15-,16-,17+/m0/s1
InChIKeyNCJCWBKDHIOHDT-DOVKQSIHSA-N
MW363.46 g/mol
LogP0.60
Rot. Bonds6

About (2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide

(2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide (PubChem CID 5276348) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide
PubChem CID5276348
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name(2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide
SMILESCCCC(C)NC(=O)[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C19H29N3O4/c1-5-7-12(2)20-18(25)16-17(24)15(23)11-22(16)19(26)13-8-6-9-14(10-13)21(3)4/h6,8-10,12,15-17,23-24H,5,7,11H2,1-4H3,(H,20,25)/t12?,15-,16-,17+/m0/s1
InChIKeyNCJCWBKDHIOHDT-DOVKQSIHSA-N
XLogP0.60
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide (CID 5276348) is (2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide is CCCC(C)NC(=O)[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)c1cccc(N(C)C)c1.
What is the InChIKey of (2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is NCJCWBKDHIOHDT-DOVKQSIHSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-5-7-12(2)20-18(25)16-17(24)15(23)11-22(16)19(26)13-8-6-9-14(10-13)21(3)4/h6,8-10,12,15-17,23-24H,5,7,11H2,1-4H3,(H,20,25)/t12?,15-,16-,17+/m0/s1.
What are the key properties of (2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide?
(2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 5276348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).