tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H50ClN5O8S — CID 59665629

IUPACtert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CCN1Cc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C41H50ClN5O8S/c1-7-30-23-41(30,38(50)45-56(52,53)33-15-11-14-32(22-33)54-26-29-12-9-8-10-13-29)44-36(48)34-25-47(21-20-46(34)24-28-16-18-31(42)19-17-28)37(49)35(27(2)3)43-39(51)55-40(4,5)6/h7-19,22,27,30,34-35H,1,20-21,23-26H2,2-6H3,(H,43,51)(H,44,48)(H,45,50)/t30-,34-,35+,41-/m1/s1
InChIKeyNAQGBOPMMSUATA-YBMLFQLRSA-N
MW808.40 g/mol
LogP5.05
Rot. Bonds14

About tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59665629) has the molecular formula C41H50ClN5O8S and a molecular weight of 808.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59665629
Molecular FormulaC41H50ClN5O8S
Molecular Weight808.40 g/mol
Exact Mass807.31
IUPAC Nametert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CCN1Cc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C41H50ClN5O8S/c1-7-30-23-41(30,38(50)45-56(52,53)33-15-11-14-32(22-33)54-26-29-12-9-8-10-13-29)44-36(48)34-25-47(21-20-46(34)24-28-16-18-31(42)19-17-28)37(49)35(27(2)3)43-39(51)55-40(4,5)6/h7-19,22,27,30,34-35H,1,20-21,23-26H2,2-6H3,(H,43,51)(H,44,48)(H,45,50)/t30-,34-,35+,41-/m1/s1
InChIKeyNAQGBOPMMSUATA-YBMLFQLRSA-N
XLogP5.05
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.40
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 163559690
tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59665622
cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59551135
(2R)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59440959
(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 59665697
cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide
CID 59009647
tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143195944
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 24999964
(3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 59665827
tert-butyl N-[(2S)-1-[(3S,4R)-3-[[(1R,2S)-1-(2,3-dihydro-1H-indol-7-ylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-fluorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89298410
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 24997487
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59783251

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59665629) is tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CCN1Cc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NAQGBOPMMSUATA-YBMLFQLRSA-N. The full InChI is InChI=1S/C41H50ClN5O8S/c1-7-30-23-41(30,38(50)45-56(52,53)33-15-11-14-32(22-33)54-26-29-12-9-8-10-13-29)44-36(48)34-25-47(21-20-46(34)24-28-16-18-31(42)19-17-28)37(49)35(27(2)3)43-39(51)55-40(4,5)6/h7-19,22,27,30,34-35H,1,20-21,23-26H2,2-6H3,(H,43,51)(H,44,48)(H,45,50)/t30-,34-,35+,41-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 808.40 g/mol, XLogP of 5.05, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59665629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).