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

C37H47FN4O6 — CID 70831883

IUPACtrans-(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
SMILESCC(C)(C)c1cccc(N[C@@H](CCCCC/C=C\[C@@H]2C[C@@H]2C(=O)O)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]2C(N)=O)c1
InChIInChI=1S/C37H47FN4O6/c1-37(2,3)25-13-10-14-26(18-25)40-31(16-8-6-4-5-7-11-23-17-28(23)35(45)46)34(44)42-21-27(19-32(42)33(39)43)48-36(47)41-20-24-12-9-15-30(38)29(24)22-41/h7,9-15,18,23,27-28,31-32,40H,4-6,8,16-17,19-22H2,1-3H3,(H2,39,43)(H,45,46)/b11-7-/t23-,27-,28+,31+,32+/m1/s1
InChIKeyAEHOYDAXLIZJDC-DFIDZTSQSA-N
MW662.80 g/mol
LogP5.74
Rot. Bonds13

About 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

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 (PubChem CID 70831883) has the molecular formula C37H47FN4O6 and a molecular weight of 662.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID70831883
Molecular FormulaC37H47FN4O6
Molecular Weight662.80 g/mol
Exact Mass662.35
IUPAC Nametrans-(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
SMILESCC(C)(C)c1cccc(N[C@@H](CCCCC/C=C\[C@@H]2C[C@@H]2C(=O)O)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]2C(N)=O)c1
InChIInChI=1S/C37H47FN4O6/c1-37(2,3)25-13-10-14-26(18-25)40-31(16-8-6-4-5-7-11-23-17-28(23)35(45)46)34(44)42-21-27(19-32(42)33(39)43)48-36(47)41-20-24-12-9-15-30(38)29(24)22-41/h7,9-15,18,23,27-28,31-32,40H,4-6,8,16-17,19-22H2,1-3H3,(H2,39,43)(H,45,46)/b11-7-/t23-,27-,28+,31+,32+/m1/s1
InChIKeyAEHOYDAXLIZJDC-DFIDZTSQSA-N
XLogP5.74
TPSA142.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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,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 with MolForge

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Related Compounds

[(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143402728
[(3R,5S)-1-[(Z,2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70831603
[(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 163808151
[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
[(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
CID 70973515
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
[5-carbamoyl-1-[(2S)-5-[[(Z)-3-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]prop-2-enyl]-prop-2-enoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 148869045
cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid
CID 163881354
[(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 163875646
[(3R,5S)-1-[(Z,2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 88956798
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
[(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59188021

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cccc(N[C@@H](CCCCC/C=C\[C@@H]2C[C@@H]2C(=O)O)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]2C(N)=O)c1.
What is the InChIKey of 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?
The InChIKey is AEHOYDAXLIZJDC-DFIDZTSQSA-N. The full InChI is InChI=1S/C37H47FN4O6/c1-37(2,3)25-13-10-14-26(18-25)40-31(16-8-6-4-5-7-11-23-17-28(23)35(45)46)34(44)42-21-27(19-32(42)33(39)43)48-36(47)41-20-24-12-9-15-30(38)29(24)22-41/h7,9-15,18,23,27-28,31-32,40H,4-6,8,16-17,19-22H2,1-3H3,(H2,39,43)(H,45,46)/b11-7-/t23-,27-,28+,31+,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 662.80 g/mol, XLogP of 5.74, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70831883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).