[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

C40H47FN6O7S2 — CID 123142430

IUPAC[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
SMILESCC1(S(=O)(=O)NC(=O)C2CC2C=CCCCCCC(Nc2nc(-c3ccccc3)cs2)C(=O)N2CC(OC(=O)N3Cc4cccc(F)c4C3)CC2C(N)=O)CC1
InChIInChI=1S/C40H47FN6O7S2/c1-40(17-18-40)56(52,53)45-36(49)29-19-26(29)13-6-3-2-4-9-16-32(43-38-44-33(24-55-38)25-11-7-5-8-12-25)37(50)47-22-28(20-34(47)35(42)48)54-39(51)46-21-27-14-10-15-31(41)30(27)23-46/h5-8,10-15,24,26,28-29,32,34H,2-4,9,16-23H2,1H3,(H2,42,48)(H,43,44)(H,45,49)
InChIKeyQOCIWDBGQZIHQW-UHFFFAOYSA-N
MW806.98 g/mol
LogP5.48
Rot. Bonds16

About [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

[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 (PubChem CID 123142430) has the molecular formula C40H47FN6O7S2 and a molecular weight of 806.98 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123142430
Molecular FormulaC40H47FN6O7S2
Molecular Weight806.98 g/mol
Exact Mass806.29
IUPAC Name[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
SMILESCC1(S(=O)(=O)NC(=O)C2CC2C=CCCCCCC(Nc2nc(-c3ccccc3)cs2)C(=O)N2CC(OC(=O)N3Cc4cccc(F)c4C3)CC2C(N)=O)CC1
InChIInChI=1S/C40H47FN6O7S2/c1-40(17-18-40)56(52,53)45-36(49)29-19-26(29)13-6-3-2-4-9-16-32(43-38-44-33(24-55-38)25-11-7-5-8-12-25)37(50)47-22-28(20-34(47)35(42)48)54-39(51)46-21-27-14-10-15-31(41)30(27)23-46/h5-8,10-15,24,26,28-29,32,34H,2-4,9,16-23H2,1H3,(H2,42,48)(H,43,44)(H,45,49)
InChIKeyQOCIWDBGQZIHQW-UHFFFAOYSA-N
XLogP5.48
TPSA181.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.98
LogP ≤ 55.48
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 [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
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
[(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
4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 123341967
[(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
(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831513
[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
(2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831499
1-[2-(3,4-difluoroanilino)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 77424658
[(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
[(3R,5S)-1-[(Z,2S)-2-(benzylamino)dec-8-enoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70995438
(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831628

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(S(=O)(=O)NC(=O)C2CC2C=CCCCCCC(Nc2nc(-c3ccccc3)cs2)C(=O)N2CC(OC(=O)N3Cc4cccc(F)c4C3)CC2C(N)=O)CC1.
What is the InChIKey of [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?
The InChIKey is QOCIWDBGQZIHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN6O7S2/c1-40(17-18-40)56(52,53)45-36(49)29-19-26(29)13-6-3-2-4-9-16-32(43-38-44-33(24-55-38)25-11-7-5-8-12-25)37(50)47-22-28(20-34(47)35(42)48)54-39(51)46-21-27-14-10-15-31(41)30(27)23-46/h5-8,10-15,24,26,28-29,32,34H,2-4,9,16-23H2,1H3,(H2,42,48)(H,43,44)(H,45,49).
What are the key properties of [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?
[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 has a molecular weight of 806.98 g/mol, XLogP of 5.48, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123142430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).