tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H46ClN5O8S — CID 129082594

About tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 129082594) has the molecular formula C35H46ClN5O8S and a molecular weight of 732.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129082594
• Molecular Formula: C35H46ClN5O8S
• Molecular Weight: 732.30 g/mol
• Exact Mass: 731.28
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccc3nccc(Cl)c3c2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H46ClN5O8S/c1-8-9-20-18-35(20,31(44)40-50(46,47)23-11-12-23)39-29(42)27-17-22(48-21-10-13-26-24(16-21)25(36)14-15-37-26)19-41(27)30(43)28(33(2,3)4)38-32(45)49-34(5,6)7/h8,10,13-16,20,22-23,27-28H,1,9,11-12,17-19H2,2-7H3,(H,38,45)(H,39,42)(H,40,44)/t20?,22-,27+,28-,35-/m1/s1
• InChIKey: PSZSZHDSXDOEPH-AFOMKEMWSA-N
• XLogP: 4.24
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.30
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 129082594) is tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccc3nccc(Cl)c3c2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PSZSZHDSXDOEPH-AFOMKEMWSA-N. The full InChI is InChI=1S/C35H46ClN5O8S/c1-8-9-20-18-35(20,31(44)40-50(46,47)23-11-12-23)39-29(42)27-17-22(48-21-10-13-26-24(16-21)25(36)14-15-37-26)19-41(27)30(43)28(33(2,3)4)38-32(45)49-34(5,6)7/h8,10,13-16,20,22-23,27-28H,1,9,11-12,17-19H2,2-7H3,(H,38,45)(H,39,42)(H,40,44)/t20?,22-,27+,28-,35-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 732.30 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroquinolin-6-yl)oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129082594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).