1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

C34H41ClFN5O7S — CID 67103364

IUPAC1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](C2c3cccc(F)c3CN2C(=O)O)CN1C(=O)[C@@H](Nc1cccc(Cl)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C34H41ClFN5O7S/c1-4-20-15-34(20,32(44)39-49(47,48)23-11-12-23)38-30(42)27-13-19(29-24-9-6-10-26(36)25(24)17-41(29)33(45)46)16-40(27)31(43)28(18(2)3)37-22-8-5-7-21(35)14-22/h5-10,14,18-20,23,27-29,37H,4,11-13,15-17H2,1-3H3,(H,38,42)(H,39,44)(H,45,46)/t19-,20-,27+,28+,29?,34-/m1/s1
InChIKeyYNNAANWWGKTHOD-GLHXLCNVSA-N
MW718.25 g/mol
LogP4.26
Rot. Bonds11

About 1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 67103364) has the molecular formula C34H41ClFN5O7S and a molecular weight of 718.25 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID67103364
Molecular FormulaC34H41ClFN5O7S
Molecular Weight718.25 g/mol
Exact Mass717.24
IUPAC Name1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](C2c3cccc(F)c3CN2C(=O)O)CN1C(=O)[C@@H](Nc1cccc(Cl)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C34H41ClFN5O7S/c1-4-20-15-34(20,32(44)39-49(47,48)23-11-12-23)38-30(42)27-13-19(29-24-9-6-10-26(36)25(24)17-41(29)33(45)46)16-40(27)31(43)28(18(2)3)37-22-8-5-7-21(35)14-22/h5-10,14,18-20,23,27-29,37H,4,11-13,15-17H2,1-3H3,(H,38,42)(H,39,44)(H,45,46)/t19-,20-,27+,28+,29?,34-/m1/s1
InChIKeyYNNAANWWGKTHOD-GLHXLCNVSA-N
XLogP4.26
TPSA165.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.25
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (CID 67103364) is 1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](C2c3cccc(F)c3CN2C(=O)O)CN1C(=O)[C@@H](Nc1cccc(Cl)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is YNNAANWWGKTHOD-GLHXLCNVSA-N. The full InChI is InChI=1S/C34H41ClFN5O7S/c1-4-20-15-34(20,32(44)39-49(47,48)23-11-12-23)38-30(42)27-13-19(29-24-9-6-10-26(36)25(24)17-41(29)33(45)46)16-40(27)31(43)28(18(2)3)37-22-8-5-7-21(35)14-22/h5-10,14,18-20,23,27-29,37H,4,11-13,15-17H2,1-3H3,(H,38,42)(H,39,44)(H,45,46)/t19-,20-,27+,28+,29?,34-/m1/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?
1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 718.25 g/mol, XLogP of 4.26, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 67103364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).