[(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

C38H50ClN5O7S — CID 25130938

About [(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

[(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 25130938) has the molecular formula C38H50ClN5O7S and a molecular weight of 756.37 g/mol. Its IUPAC name is [(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 25130938
• Molecular Formula: C38H50ClN5O7S
• Molecular Weight: 756.37 g/mol
• Exact Mass: 755.31
• IUPAC Name: [(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(Cl)c3C2)CN1C(=O)[C@@H](Nc1cccc(C(C)(C)C)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H50ClN5O7S/c1-7-24-18-38(24,35(47)42-52(49,50)28-14-15-28)41-33(45)31-17-27(51-36(48)43-19-23-10-8-13-30(39)29(23)21-43)20-44(31)34(46)32(22(2)3)40-26-12-9-11-25(16-26)37(4,5)6/h8-13,16,22,24,27-28,31-32,40H,7,14-15,17-21H2,1-6H3,(H,41,45)(H,42,47)/t24-,27?,31+,32+,38-/m1/s1
• InChIKey: HHQQWMHLLIOLOE-SCFYETITSA-N
• XLogP: 5.09
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.37
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (CID 25130938) is [(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(Cl)c3C2)CN1C(=O)[C@@H](Nc1cccc(C(C)(C)C)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is HHQQWMHLLIOLOE-SCFYETITSA-N. The full InChI is InChI=1S/C38H50ClN5O7S/c1-7-24-18-38(24,35(47)42-52(49,50)28-14-15-28)41-33(45)31-17-27(51-36(48)43-19-23-10-8-13-30(39)29(23)21-43)20-44(31)34(46)32(22(2)3)40-26-12-9-11-25(16-26)37(4,5)6/h8-13,16,22,24,27-28,31-32,40H,7,14-15,17-21H2,1-6H3,(H,41,45)(H,42,47)/t24-,27?,31+,32+,38-/m1/s1.

What are the key properties of [(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

[(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 756.37 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 25130938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).