trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid

C35H45N7O6S — CID 143216069

IUPACtrans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
SMILESCn1nccc1-c1nc(OC2C[C@@H](C(N)=O)N(C(=O)C(CCCCC/C=C\[C@@H]3C[C@@H]3C(=O)O)NC(=O)CC3CCCC3)C2)c2sccc2n1
InChIInChI=1S/C35H45N7O6S/c1-41-27(13-15-37-41)32-39-25-14-16-49-30(25)33(40-32)48-23-19-28(31(36)44)42(20-23)34(45)26(38-29(43)17-21-9-7-8-10-21)12-6-4-2-3-5-11-22-18-24(22)35(46)47/h5,11,13-16,21-24,26,28H,2-4,6-10,12,17-20H2,1H3,(H2,36,44)(H,38,43)(H,46,47)/b11-5-/t22-,23?,24+,26?,28+/m1/s1
InChIKeyBLOACGJMUKYVDW-GPOPJIRMSA-N
MW691.86 g/mol
LogP4.22
Rot. Bonds16

About trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 143216069) has the molecular formula C35H45N7O6S and a molecular weight of 691.86 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID143216069
Molecular FormulaC35H45N7O6S
Molecular Weight691.86 g/mol
Exact Mass691.32
IUPAC Nametrans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
SMILESCn1nccc1-c1nc(OC2C[C@@H](C(N)=O)N(C(=O)C(CCCCC/C=C\[C@@H]3C[C@@H]3C(=O)O)NC(=O)CC3CCCC3)C2)c2sccc2n1
InChIInChI=1S/C35H45N7O6S/c1-41-27(13-15-37-41)32-39-25-14-16-49-30(25)33(40-32)48-23-19-28(31(36)44)42(20-23)34(45)26(38-29(43)17-21-9-7-8-10-21)12-6-4-2-3-5-11-22-18-24(22)35(46)47/h5,11,13-16,21-24,26,28H,2-4,6-10,12,17-20H2,1H3,(H2,36,44)(H,38,43)(H,46,47)/b11-5-/t22-,23?,24+,26?,28+/m1/s1
InChIKeyBLOACGJMUKYVDW-GPOPJIRMSA-N
XLogP4.22
TPSA182.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.86
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 143897867
methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 69476798
2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane
CID 143081155
trans-(1S,2S)-2-[(Z,8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 129195161
trans-(1S,2S)-2-[(Z,8S)-8-(3-tert-butylanilino)-9-[(2S,4R)-2-carbamoyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 70831883
ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 123561567
(4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897366
trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 70831769
cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 121382182
tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 121382128
tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoyl-4-[1-[(3Z)-penta-1,3-dien-2-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 163658493
[5-carbamoyl-1-[9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 123142430

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid (CID 143216069) is trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid is Cn1nccc1-c1nc(OC2C[C@@H](C(N)=O)N(C(=O)C(CCCCC/C=C\[C@@H]3C[C@@H]3C(=O)O)NC(=O)CC3CCCC3)C2)c2sccc2n1.
What is the InChIKey of trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is BLOACGJMUKYVDW-GPOPJIRMSA-N. The full InChI is InChI=1S/C35H45N7O6S/c1-41-27(13-15-37-41)32-39-25-14-16-49-30(25)33(40-32)48-23-19-28(31(36)44)42(20-23)34(45)26(38-29(43)17-21-9-7-8-10-21)12-6-4-2-3-5-11-22-18-24(22)35(46)47/h5,11,13-16,21-24,26,28H,2-4,6-10,12,17-20H2,1H3,(H2,36,44)(H,38,43)(H,46,47)/b11-5-/t22-,23?,24+,26?,28+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 691.86 g/mol, XLogP of 4.22, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 143216069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).