(2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C32H37N5O6S2 — CID 45257021

IUPAC(2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOC[C@H]1C[C@@](Cn2cccn2)(C(=O)NS(=O)(=O)c2ccccc2)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1
InChIInChI=1S/C32H37N5O6S2/c1-31(2,3)25-13-12-22(18-26(25)43-5)29(38)37-27(28-33-15-17-44-28)23(20-42-4)19-32(37,21-36-16-9-14-34-36)30(39)35-45(40,41)24-10-7-6-8-11-24/h6-18,23,27H,19-21H2,1-5H3,(H,35,39)/t23-,27-,32-/m1/s1
InChIKeyLUTDQOPGMGAREB-YYKZIPJASA-N
MW651.81 g/mol
LogP4.44
Rot. Bonds10

About (2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 45257021) has the molecular formula C32H37N5O6S2 and a molecular weight of 651.81 g/mol. Its IUPAC name is (2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID45257021
Molecular FormulaC32H37N5O6S2
Molecular Weight651.81 g/mol
Exact Mass651.22
IUPAC Name(2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOC[C@H]1C[C@@](Cn2cccn2)(C(=O)NS(=O)(=O)c2ccccc2)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1
InChIInChI=1S/C32H37N5O6S2/c1-31(2,3)25-13-12-22(18-26(25)43-5)29(38)37-27(28-33-15-17-44-28)23(20-42-4)19-32(37,21-36-16-9-14-34-36)30(39)35-45(40,41)24-10-7-6-8-11-24/h6-18,23,27H,19-21H2,1-5H3,(H,35,39)/t23-,27-,32-/m1/s1
InChIKeyLUTDQOPGMGAREB-YYKZIPJASA-N
XLogP4.44
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.81
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 45257021) is (2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is COC[C@H]1C[C@@](Cn2cccn2)(C(=O)NS(=O)(=O)c2ccccc2)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1.
What is the InChIKey of (2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is LUTDQOPGMGAREB-YYKZIPJASA-N. The full InChI is InChI=1S/C32H37N5O6S2/c1-31(2,3)25-13-12-22(18-26(25)43-5)29(38)37-27(28-33-15-17-44-28)23(20-42-4)19-32(37,21-36-16-9-14-34-36)30(39)35-45(40,41)24-10-7-6-8-11-24/h6-18,23,27H,19-21H2,1-5H3,(H,35,39)/t23-,27-,32-/m1/s1.
What are the key properties of (2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 651.81 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-N-(benzenesulfonyl)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45257021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).