butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate

C31H49FN4O8S — CID 131743952

IUPACbutyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate
SMILESC=CCCC(C)C[C@@H](C)[C@H](NC(=O)OCCCC)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(CF)CC2)C[C@H]1C=C
InChIInChI=1S/C31H49FN4O8S/c1-6-9-11-20(4)15-21(5)25(33-29(41)44-14-10-7-2)27(39)36-18-23(37)16-24(36)26(38)34-31(17-22(31)8-3)28(40)35-45(42,43)30(19-32)12-13-30/h6,8,20-25,37H,1,3,7,9-19H2,2,4-5H3,(H,33,41)(H,34,38)(H,35,40)/t20?,21-,22-,23-,24+,25+,31-/m1/s1
InChIKeyUBYJQIOCLOJLEN-KRNOUWLISA-N
MW656.82 g/mol
LogP2.48
Rot. Bonds18

About butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate

butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate (PubChem CID 131743952) has the molecular formula C31H49FN4O8S and a molecular weight of 656.82 g/mol. Its IUPAC name is butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate
PubChem CID131743952
Molecular FormulaC31H49FN4O8S
Molecular Weight656.82 g/mol
Exact Mass656.33
IUPAC Namebutyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate
SMILESC=CCCC(C)C[C@@H](C)[C@H](NC(=O)OCCCC)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(CF)CC2)C[C@H]1C=C
InChIInChI=1S/C31H49FN4O8S/c1-6-9-11-20(4)15-21(5)25(33-29(41)44-14-10-7-2)27(39)36-18-23(37)16-24(36)26(38)34-31(17-22(31)8-3)28(40)35-45(42,43)30(19-32)12-13-30/h6,8,20-25,37H,1,3,7,9-19H2,2,4-5H3,(H,33,41)(H,34,38)(H,35,40)/t20?,21-,22-,23-,24+,25+,31-/m1/s1
InChIKeyUBYJQIOCLOJLEN-KRNOUWLISA-N
XLogP2.48
TPSA171.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.82
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate with MolForge

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Related Compounds

[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid
CID 90117926
methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 123895940
1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23571456
[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamic acid
CID 89156498
(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-[(3R)-3,5-dimethylnon-8-enoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 122626395
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 90206788
(2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 58593769
cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 157148782
hexyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595418
(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 90874771
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-[(1-butylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142895005
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate
CID 129106864

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate?
The IUPAC name of butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate (CID 131743952) is butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate.
What is the SMILES notation for butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate?
The canonical SMILES for butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate is C=CCCC(C)C[C@@H](C)[C@H](NC(=O)OCCCC)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(CF)CC2)C[C@H]1C=C.
What is the InChIKey of butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate?
The InChIKey is UBYJQIOCLOJLEN-KRNOUWLISA-N. The full InChI is InChI=1S/C31H49FN4O8S/c1-6-9-11-20(4)15-21(5)25(33-29(41)44-14-10-7-2)27(39)36-18-23(37)16-24(36)26(38)34-31(17-22(31)8-3)28(40)35-45(42,43)30(19-32)12-13-30/h6,8,20-25,37H,1,3,7,9-19H2,2,4-5H3,(H,33,41)(H,34,38)(H,35,40)/t20?,21-,22-,23-,24+,25+,31-/m1/s1.
What are the key properties of butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate?
butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 656.82 g/mol, XLogP of 2.48, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 131743952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).