tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate

C31H46N4O8S — CID 123710524

IUPACtert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)C=CC1CCCC1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C31H46N4O8S/c1-5-21-19-31(21,28(39)34-44(41,42)23-15-16-23)33-26(37)25-11-8-18-35(25)27(38)24(32-29(40)43-30(2,3)4)17-14-22(36)13-12-20-9-6-7-10-20/h5,12-13,20-21,23-25H,1,6-11,14-19H2,2-4H3,(H,32,40)(H,33,37)(H,34,39)/t21-,24+,25+,31-/m1/s1
InChIKeyKRTBONZEOVNCCB-HPZCWEAJSA-N
MW634.80 g/mol
LogP2.64
Rot. Bonds13

About tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate

tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate (PubChem CID 123710524) has the molecular formula C31H46N4O8S and a molecular weight of 634.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate
PubChem CID123710524
Molecular FormulaC31H46N4O8S
Molecular Weight634.80 g/mol
Exact Mass634.30
IUPAC Nametert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)C=CC1CCCC1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C31H46N4O8S/c1-5-21-19-31(21,28(39)34-44(41,42)23-15-16-23)33-26(37)25-11-8-18-35(25)27(38)24(32-29(40)43-30(2,3)4)17-14-22(36)13-12-20-9-6-7-10-20/h5,12-13,20-21,23-25H,1,6-11,14-19H2,2-4H3,(H,32,40)(H,33,37)(H,34,39)/t21-,24+,25+,31-/m1/s1
InChIKeyKRTBONZEOVNCCB-HPZCWEAJSA-N
XLogP2.64
TPSA168.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.80
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 91028099
tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate
CID 123785968
cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
CID 91604607
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123511979
tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate
CID 89192668
1-[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
CID 68662467
[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 90906073
trans-ethyl (1R,2S)-1-[[(2S)-1-[(2S)-4-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 91161537
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate
CID 75577551
tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 58001562
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89391573
tert-butyl N-[1-[4-(carbamothioylamino)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595584

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate (CID 123710524) is tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)C=CC1CCCC1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate?
The InChIKey is KRTBONZEOVNCCB-HPZCWEAJSA-N. The full InChI is InChI=1S/C31H46N4O8S/c1-5-21-19-31(21,28(39)34-44(41,42)23-15-16-23)33-26(37)25-11-8-18-35(25)27(38)24(32-29(40)43-30(2,3)4)17-14-22(36)13-12-20-9-6-7-10-20/h5,12-13,20-21,23-25H,1,6-11,14-19H2,2-4H3,(H,32,40)(H,33,37)(H,34,39)/t21-,24+,25+,31-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate?
tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate has a molecular weight of 634.80 g/mol, XLogP of 2.64, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate is sourced from PubChem (CID 123710524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).