(2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide

C31H36N4O3 — CID 142980255

IUPAC(2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide
SMILESC=CC(C)NC(=O)[C@@H](c1ccc2cc[nH]c2c1)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
InChIInChI=1S/C31H36N4O3/c1-5-19(4)33-30(37)28(23-11-10-20-12-13-32-25(20)17-23)35-26(14-18(2)3)29(36)34-27(31(35)38)24-15-21-8-6-7-9-22(21)16-24/h5-13,17-19,24,26-28,32H,1,14-16H2,2-4H3,(H,33,37)(H,34,36)/t19?,26-,27-,28-/m1/s1
InChIKeyPAYGGUUEDSIGIA-SXMWYFHSSA-N
MW512.65 g/mol
LogP4.06
Rot. Bonds8

About (2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide

(2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide (PubChem CID 142980255) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide.

Molecular Properties

Compound Name(2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide
PubChem CID142980255
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name(2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide
SMILESC=CC(C)NC(=O)[C@@H](c1ccc2cc[nH]c2c1)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
InChIInChI=1S/C31H36N4O3/c1-5-19(4)33-30(37)28(23-11-10-20-12-13-32-25(20)17-23)35-26(14-18(2)3)29(36)34-27(31(35)38)24-15-21-8-6-7-9-22(21)16-24/h5-13,17-19,24,26-28,32H,1,14-16H2,2-4H3,(H,33,37)(H,34,36)/t19?,26-,27-,28-/m1/s1
InChIKeyPAYGGUUEDSIGIA-SXMWYFHSSA-N
XLogP4.06
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide?
The IUPAC name of (2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide (CID 142980255) is (2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide.
What is the SMILES notation for (2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide?
The canonical SMILES for (2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide is C=CC(C)NC(=O)[C@@H](c1ccc2cc[nH]c2c1)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C.
What is the InChIKey of (2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide?
The InChIKey is PAYGGUUEDSIGIA-SXMWYFHSSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-5-19(4)33-30(37)28(23-11-10-20-12-13-32-25(20)17-23)35-26(14-18(2)3)29(36)34-27(31(35)38)24-15-21-8-6-7-9-22(21)16-24/h5-13,17-19,24,26-28,32H,1,14-16H2,2-4H3,(H,33,37)(H,34,36)/t19?,26-,27-,28-/m1/s1.
What are the key properties of (2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide?
(2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide has a molecular weight of 512.65 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-but-3-en-2-yl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1H-indol-6-yl)acetamide is sourced from PubChem (CID 142980255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).