(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-(triazol-1-yl)phenyl]acetamide

C31H38N6O3 — CID 57463618

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-(triazol-1-yl)phenyl]acetamide
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C31H38N6O3/c1-19(2)16-25-28(38)33-26(23-17-21-8-6-7-9-22(21)18-23)30(40)37(25)27(29(39)34-31(3,4)5)20-10-12-24(13-11-20)36-15-14-32-35-36/h6-15,19,23,25-27H,16-18H2,1-5H3,(H,33,38)(H,34,39)/t25-,26-,27-/m1/s1
InChIKeyNWMCCVNNIIVSRQ-ZONZVBGPSA-N
MW542.68 g/mol
LogP3.38
Rot. Bonds7

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-(triazol-1-yl)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-(triazol-1-yl)phenyl]acetamide (PubChem CID 57463618) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 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-(triazol-1-yl)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-(triazol-1-yl)phenyl]acetamide
PubChem CID57463618
Molecular FormulaC31H38N6O3
Molecular Weight542.68 g/mol
Exact Mass542.30
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-(triazol-1-yl)phenyl]acetamide
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C31H38N6O3/c1-19(2)16-25-28(38)33-26(23-17-21-8-6-7-9-22(21)18-23)30(40)37(25)27(29(39)34-31(3,4)5)20-10-12-24(13-11-20)36-15-14-32-35-36/h6-15,19,23,25-27H,16-18H2,1-5H3,(H,33,38)(H,34,39)/t25-,26-,27-/m1/s1
InChIKeyNWMCCVNNIIVSRQ-ZONZVBGPSA-N
XLogP3.38
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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-(triazol-1-yl)phenyl]acetamide with MolForge

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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-(triazol-1-yl)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-(triazol-1-yl)phenyl]acetamide (CID 57463618) 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-(triazol-1-yl)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-(triazol-1-yl)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-(triazol-1-yl)phenyl]acetamide is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc(-n2ccnn2)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-(triazol-1-yl)phenyl]acetamide?
The InChIKey is NWMCCVNNIIVSRQ-ZONZVBGPSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-19(2)16-25-28(38)33-26(23-17-21-8-6-7-9-22(21)18-23)30(40)37(25)27(29(39)34-31(3,4)5)20-10-12-24(13-11-20)36-15-14-32-35-36/h6-15,19,23,25-27H,16-18H2,1-5H3,(H,33,38)(H,34,39)/t25-,26-,27-/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-(triazol-1-yl)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-(triazol-1-yl)phenyl]acetamide has a molecular weight of 542.68 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(triazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 57463618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).