(2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide

C27H29N3O6S — CID 71624594

IUPAC(2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
SMILESO=C(CNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C1CCCCC1)c1nc2ccccc2o1
InChIInChI=1S/C27H29N3O6S/c31-23(26-29-21-13-7-8-14-24(21)36-26)16-28-25(32)22-15-20(37(34,35)19-11-5-2-6-12-19)17-30(22)27(33)18-9-3-1-4-10-18/h2,5-8,11-14,18,20,22H,1,3-4,9-10,15-17H2,(H,28,32)/t20-,22+/m1/s1
InChIKeyLKOAWYJFBCLHLF-IRLDBZIGSA-N
MW523.61 g/mol
LogP3.15
Rot. Bonds7

About (2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 71624594) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID71624594
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
SMILESO=C(CNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C1CCCCC1)c1nc2ccccc2o1
InChIInChI=1S/C27H29N3O6S/c31-23(26-29-21-13-7-8-14-24(21)36-26)16-28-25(32)22-15-20(37(34,35)19-11-5-2-6-12-19)17-30(22)27(33)18-9-3-1-4-10-18/h2,5-8,11-14,18,20,22H,1,3-4,9-10,15-17H2,(H,28,32)/t20-,22+/m1/s1
InChIKeyLKOAWYJFBCLHLF-IRLDBZIGSA-N
XLogP3.15
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide (CID 71624594) is (2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide is O=C(CNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C1CCCCC1)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is LKOAWYJFBCLHLF-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H29N3O6S/c31-23(26-29-21-13-7-8-14-24(21)36-26)16-28-25(32)22-15-20(37(34,35)19-11-5-2-6-12-19)17-30(22)27(33)18-9-3-1-4-10-18/h2,5-8,11-14,18,20,22H,1,3-4,9-10,15-17H2,(H,28,32)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(benzenesulfonyl)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71624594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).