(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide

C28H26N4O6S — CID 71624243

IUPAC(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1cccnc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C28H26N4O6S/c1-2-21(25(33)27-31-22-12-6-7-13-24(22)38-27)30-26(34)23-15-20(39(36,37)19-10-4-3-5-11-19)17-32(23)28(35)18-9-8-14-29-16-18/h3-14,16,20-21,23H,2,15,17H2,1H3,(H,30,34)/t20-,21?,23+/m1/s1
InChIKeyLNJULBMGDGYGLG-LYLQVHRMSA-N
MW546.61 g/mol
LogP3.06
Rot. Bonds8

About (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 71624243) has the molecular formula C28H26N4O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID71624243
Molecular FormulaC28H26N4O6S
Molecular Weight546.61 g/mol
Exact Mass546.16
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1cccnc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C28H26N4O6S/c1-2-21(25(33)27-31-22-12-6-7-13-24(22)38-27)30-26(34)23-15-20(39(36,37)19-10-4-3-5-11-19)17-32(23)28(35)18-9-8-14-29-16-18/h3-14,16,20-21,23H,2,15,17H2,1H3,(H,30,34)/t20-,21?,23+/m1/s1
InChIKeyLNJULBMGDGYGLG-LYLQVHRMSA-N
XLogP3.06
TPSA139.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide (CID 71624243) is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide is CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1cccnc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is LNJULBMGDGYGLG-LYLQVHRMSA-N. The full InChI is InChI=1S/C28H26N4O6S/c1-2-21(25(33)27-31-22-12-6-7-13-24(22)38-27)30-26(34)23-15-20(39(36,37)19-10-4-3-5-11-19)17-32(23)28(35)18-9-8-14-29-16-18/h3-14,16,20-21,23H,2,15,17H2,1H3,(H,30,34)/t20-,21?,23+/m1/s1.
What are the key properties of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 546.61 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71624243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).