(2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide

C37H46N4O5S — CID 11592699

IUPAC(2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide
SMILESCCNS(=O)(=O)c1ccc(-c2ccc([C@H](C(=O)NC(C)(C)C)N3C(=O)[C@@H](C4Cc5ccccc5C4)NC(=O)[C@H]3CC(C)C)cc2)cc1
InChIInChI=1S/C37H46N4O5S/c1-7-38-47(45,46)30-18-16-25(17-19-30)24-12-14-26(15-13-24)33(35(43)40-37(4,5)6)41-31(20-23(2)3)34(42)39-32(36(41)44)29-21-27-10-8-9-11-28(27)22-29/h8-19,23,29,31-33,38H,7,20-22H2,1-6H3,(H,39,42)(H,40,43)/t31-,32-,33-/m1/s1
InChIKeyVCFWTYKIDFCCKF-WRVRXEDSSA-N
MW658.87 g/mol
LogP4.76
Rot. Bonds10

About (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide

(2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide (PubChem CID 11592699) has the molecular formula C37H46N4O5S and a molecular weight of 658.87 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide
PubChem CID11592699
Molecular FormulaC37H46N4O5S
Molecular Weight658.87 g/mol
Exact Mass658.32
IUPAC Name(2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide
SMILESCCNS(=O)(=O)c1ccc(-c2ccc([C@H](C(=O)NC(C)(C)C)N3C(=O)[C@@H](C4Cc5ccccc5C4)NC(=O)[C@H]3CC(C)C)cc2)cc1
InChIInChI=1S/C37H46N4O5S/c1-7-38-47(45,46)30-18-16-25(17-19-30)24-12-14-26(15-13-24)33(35(43)40-37(4,5)6)41-31(20-23(2)3)34(42)39-32(36(41)44)29-21-27-10-8-9-11-28(27)22-29/h8-19,23,29,31-33,38H,7,20-22H2,1-6H3,(H,39,42)(H,40,43)/t31-,32-,33-/m1/s1
InChIKeyVCFWTYKIDFCCKF-WRVRXEDSSA-N
XLogP4.76
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.87
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide (CID 11592699) is (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide is CCNS(=O)(=O)c1ccc(-c2ccc([C@H](C(=O)NC(C)(C)C)N3C(=O)[C@@H](C4Cc5ccccc5C4)NC(=O)[C@H]3CC(C)C)cc2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide?
The InChIKey is VCFWTYKIDFCCKF-WRVRXEDSSA-N. The full InChI is InChI=1S/C37H46N4O5S/c1-7-38-47(45,46)30-18-16-25(17-19-30)24-12-14-26(15-13-24)33(35(43)40-37(4,5)6)41-31(20-23(2)3)34(42)39-32(36(41)44)29-21-27-10-8-9-11-28(27)22-29/h8-19,23,29,31-33,38H,7,20-22H2,1-6H3,(H,39,42)(H,40,43)/t31-,32-,33-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide?
(2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide has a molecular weight of 658.87 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-[4-(ethylsulfamoyl)phenyl]phenyl]acetamide is sourced from PubChem (CID 11592699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).