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

C31H40N4O4 — CID 11613469

IUPAC(2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide
SMILESCC(=O)Nc1cccc([C@H](C(=O)NC(C)(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)c1
InChIInChI=1S/C31H40N4O4/c1-18(2)14-25-28(37)33-26(23-15-20-10-7-8-11-21(20)16-23)30(39)35(25)27(29(38)34-31(4,5)6)22-12-9-13-24(17-22)32-19(3)36/h7-13,17-18,23,25-27H,14-16H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/t25-,26-,27-/m1/s1
InChIKeyWLEDVOLFACDWHE-ZONZVBGPSA-N
MW532.69 g/mol
LogP3.76
Rot. Bonds7

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

(2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide (PubChem CID 11613469) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide
PubChem CID11613469
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name(2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide
SMILESCC(=O)Nc1cccc([C@H](C(=O)NC(C)(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)c1
InChIInChI=1S/C31H40N4O4/c1-18(2)14-25-28(37)33-26(23-15-20-10-7-8-11-21(20)16-23)30(39)35(25)27(29(38)34-31(4,5)6)22-12-9-13-24(17-22)32-19(3)36/h7-13,17-18,23,25-27H,14-16H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/t25-,26-,27-/m1/s1
InChIKeyWLEDVOLFACDWHE-ZONZVBGPSA-N
XLogP3.76
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide?
The IUPAC name of (2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide (CID 11613469) is (2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide.
What is the SMILES notation for (2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide?
The canonical SMILES for (2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide is CC(=O)Nc1cccc([C@H](C(=O)NC(C)(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)c1.
What is the InChIKey of (2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide?
The InChIKey is WLEDVOLFACDWHE-ZONZVBGPSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-18(2)14-25-28(37)33-26(23-15-20-10-7-8-11-21(20)16-23)30(39)35(25)27(29(38)34-31(4,5)6)22-12-9-13-24(17-22)32-19(3)36/h7-13,17-18,23,25-27H,14-16H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/t25-,26-,27-/m1/s1.
What are the key properties of (2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide?
(2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide has a molecular weight of 532.69 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-acetamidophenyl)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide is sourced from PubChem (CID 11613469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).