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

C34H50N4O7 — CID 163972270

IUPAC2-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
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)OCCOc1ccccc1)C1CCCCC1
InChIInChI=1S/C34H50N4O7/c1-5-13-27(30(39)32(41)35-19-6-2)36-31(40)29-26(23(3)4)18-20-38(29)33(42)28(24-14-9-7-10-15-24)37-34(43)45-22-21-44-25-16-11-8-12-17-25/h6,8,11-12,16-17,23-24,26-29H,2,5,7,9-10,13-15,18-22H2,1,3-4H3,(H,35,41)(H,36,40)(H,37,43)/t26-,27?,28+,29+/m1/s1
InChIKeySRALYVIKQWKBJG-POQGNYHUSA-N
MW626.80 g/mol
LogP3.77
Rot. Bonds16

About 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

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 (PubChem CID 163972270) has the molecular formula C34H50N4O7 and a molecular weight of 626.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID163972270
Molecular FormulaC34H50N4O7
Molecular Weight626.80 g/mol
Exact Mass626.37
IUPAC Name2-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
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)OCCOc1ccccc1)C1CCCCC1
InChIInChI=1S/C34H50N4O7/c1-5-13-27(30(39)32(41)35-19-6-2)36-31(40)29-26(23(3)4)18-20-38(29)33(42)28(24-14-9-7-10-15-24)37-34(43)45-22-21-44-25-16-11-8-12-17-25/h6,8,11-12,16-17,23-24,26-29H,2,5,7,9-10,13-15,18-22H2,1,3-4H3,(H,35,41)(H,36,40)(H,37,43)/t26-,27?,28+,29+/m1/s1
InChIKeySRALYVIKQWKBJG-POQGNYHUSA-N
XLogP3.77
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.80
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
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
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
(2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143351868
[2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
CID 143351222
tert-butyl 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 21017593
(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 143102295
benzyl N-[[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[7-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]-methylsulfamoyl]-N-methylcarbamate
CID 143104566
(2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143101676
(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-[1-cyclohexyl-2-[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 21016676
(2S,3R)-1-[(2S)-2-cyclohexyl-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 143351536

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)OCCOc1ccccc1)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is SRALYVIKQWKBJG-POQGNYHUSA-N. The full InChI is InChI=1S/C34H50N4O7/c1-5-13-27(30(39)32(41)35-19-6-2)36-31(40)29-26(23(3)4)18-20-38(29)33(42)28(24-14-9-7-10-15-24)37-34(43)45-22-21-44-25-16-11-8-12-17-25/h6,8,11-12,16-17,23-24,26-29H,2,5,7,9-10,13-15,18-22H2,1,3-4H3,(H,35,41)(H,36,40)(H,37,43)/t26-,27?,28+,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 626.80 g/mol, XLogP of 3.77, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163972270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).