2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C35H50N4O6 — CID 148837087

IUPAC2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=CCCC(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C1Cc2ccccc2C1)C(=O)C(=O)NCC=C
InChIInChI=1S/C35H50N4O6/c1-8-10-15-27(30(40)32(42)36-17-9-2)37-31(41)29-26(22(3)4)16-18-39(29)33(43)28(38-34(44)45-21-35(5,6)7)25-19-23-13-11-12-14-24(23)20-25/h8-9,11-14,22,25-29H,1-2,10,15-21H2,3-7H3,(H,36,42)(H,37,41)(H,38,44)/t26-,27?,28+,29+/m1/s1
InChIKeyOUUMTVFBPASXLF-POQGNYHUSA-N
MW622.81 g/mol
LogP3.74
Rot. Bonds14

About 2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate

2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 148837087) has the molecular formula C35H50N4O6 and a molecular weight of 622.81 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID148837087
Molecular FormulaC35H50N4O6
Molecular Weight622.81 g/mol
Exact Mass622.37
IUPAC Name2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=CCCC(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C1Cc2ccccc2C1)C(=O)C(=O)NCC=C
InChIInChI=1S/C35H50N4O6/c1-8-10-15-27(30(40)32(42)36-17-9-2)37-31(41)29-26(22(3)4)16-18-39(29)33(43)28(38-34(44)45-21-35(5,6)7)25-19-23-13-11-12-14-24(23)20-25/h8-9,11-14,22,25-29H,1-2,10,15-21H2,3-7H3,(H,36,42)(H,37,41)(H,38,44)/t26-,27?,28+,29+/m1/s1
InChIKeyOUUMTVFBPASXLF-POQGNYHUSA-N
XLogP3.74
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.81
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

[(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate
CID 154555548
(3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 143351586
cyclopropylmethyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58606009
cyclopropylmethyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 59115389
2-phenoxyethyl N-[(1S)-1-cyclohexyl-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 163972270
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide
CID 58263212
(2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143104579
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 163767067
cyclopropylmethyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58705895
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58263020
1-adamantyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58908583
tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58262892

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 148837087) is 2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate is C=CCCC(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C1Cc2ccccc2C1)C(=O)C(=O)NCC=C.
What is the InChIKey of 2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is OUUMTVFBPASXLF-POQGNYHUSA-N. The full InChI is InChI=1S/C35H50N4O6/c1-8-10-15-27(30(40)32(42)36-17-9-2)37-31(41)29-26(22(3)4)16-18-39(29)33(43)28(38-34(44)45-21-35(5,6)7)25-19-23-13-11-12-14-24(23)20-25/h8-9,11-14,22,25-29H,1-2,10,15-21H2,3-7H3,(H,36,42)(H,37,41)(H,38,44)/t26-,27?,28+,29+/m1/s1.
What are the key properties of 2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 622.81 g/mol, XLogP of 3.74, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 148837087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).