tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane

C32H52N4O9S — CID 143680828

IUPACtert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane
SMILESC=C.CC(C)C.COc1ccc([C@]2(O)C[C@@H](C(=O)NC3CC3)N(C(=O)CNC(=O)OC(C)(C)C)C2)cc1.O=CNS(=O)(=O)C1CC1
InChIInChI=1S/C22H31N3O6.C4H7NO3S.C4H10.C2H4/c1-21(2,3)31-20(28)23-12-18(26)25-13-22(29,14-5-9-16(30-4)10-6-14)11-17(25)19(27)24-15-7-8-15;6-3-5-9(7,8)4-1-2-4;1-4(2)3;1-2/h5-6,9-10,15,17,29H,7-8,11-13H2,1-4H3,(H,23,28)(H,24,27);3-4H,1-2H2,(H,5,6);4H,1-3H3;1-2H2/t17-,22-;;;/m0.../s1
InChIKeyYVQYYDZCVPRDKQ-VCEYUWMHSA-N
MW668.85 g/mol
LogP2.98
Rot. Bonds9

About tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane

tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane (PubChem CID 143680828) has the molecular formula C32H52N4O9S and a molecular weight of 668.85 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane
PubChem CID143680828
Molecular FormulaC32H52N4O9S
Molecular Weight668.85 g/mol
Exact Mass668.35
IUPAC Nametert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane
SMILESC=C.CC(C)C.COc1ccc([C@]2(O)C[C@@H](C(=O)NC3CC3)N(C(=O)CNC(=O)OC(C)(C)C)C2)cc1.O=CNS(=O)(=O)C1CC1
InChIInChI=1S/C22H31N3O6.C4H7NO3S.C4H10.C2H4/c1-21(2,3)31-20(28)23-12-18(26)25-13-22(29,14-5-9-16(30-4)10-6-14)11-17(25)19(27)24-15-7-8-15;6-3-5-9(7,8)4-1-2-4;1-4(2)3;1-2/h5-6,9-10,15,17,29H,7-8,11-13H2,1-4H3,(H,23,28)(H,24,27);3-4H,1-2H2,(H,5,6);4H,1-3H3;1-2H2/t17-,22-;;;/m0.../s1
InChIKeyYVQYYDZCVPRDKQ-VCEYUWMHSA-N
XLogP2.98
TPSA180.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.85
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163787397
tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 70301160
tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108916837
tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143680739
tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329849
[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium
CID 143680812
(2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide
CID 143329859
tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543093
tert-butyl N-[3-deuterio-2-(4-methoxyphenyl)prop-2-enyl]carbamate
CID 16687001
tert-butyl N-[2-[(3-formylcyclopentyl)amino]-2-oxoethyl]carbamate
CID 141436704
tert-butyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596382
tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 70322481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane?
The IUPAC name of tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane (CID 143680828) is tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane.
What is the SMILES notation for tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane?
The canonical SMILES for tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane is C=C.CC(C)C.COc1ccc([C@]2(O)C[C@@H](C(=O)NC3CC3)N(C(=O)CNC(=O)OC(C)(C)C)C2)cc1.O=CNS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane?
The InChIKey is YVQYYDZCVPRDKQ-VCEYUWMHSA-N. The full InChI is InChI=1S/C22H31N3O6.C4H7NO3S.C4H10.C2H4/c1-21(2,3)31-20(28)23-12-18(26)25-13-22(29,14-5-9-16(30-4)10-6-14)11-17(25)19(27)24-15-7-8-15;6-3-5-9(7,8)4-1-2-4;1-4(2)3;1-2/h5-6,9-10,15,17,29H,7-8,11-13H2,1-4H3,(H,23,28)(H,24,27);3-4H,1-2H2,(H,5,6);4H,1-3H3;1-2H2/t17-,22-;;;/m0.../s1.
What are the key properties of tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane?
tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane has a molecular weight of 668.85 g/mol, XLogP of 2.98, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane is sourced from PubChem (CID 143680828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).