[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H46ClN7O7S2 — CID 129195441

About [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 129195441) has the molecular formula C36H46ClN7O7S2 and a molecular weight of 788.39 g/mol. Its IUPAC name is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129195441
• Molecular Formula: C36H46ClN7O7S2
• Molecular Weight: 788.39 g/mol
• Exact Mass: 787.26
• IUPAC Name: [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1nnc(Sc2cc(OC3C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC4C[C@@H]5C[C@@H]5C4)C(C)(C)C)C3)c3ccc(OCCN4CCOCC4)c(Cl)c3n2)s1
• InChI: InChI=1S/C36H46ClN7O7S2/c1-19-41-42-35(52-19)53-28-17-27(24-5-6-26(29(37)30(24)39-28)49-12-9-43-7-10-48-11-8-43)50-23-16-25(32(38)45)44(18-23)33(46)31(36(2,3)4)40-34(47)51-22-14-20-13-21(20)15-22/h5-6,17,20-23,25,31H,7-16,18H2,1-4H3,(H2,38,45)(H,40,47)/t20-,21+,22?,23?,25-,31+/m0/s1
• InChIKey: NDUZLZYZIGNIDU-TZIYBEFCSA-N
• XLogP: 4.68
• TPSA: 171.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.39
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 129195441) is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is Cc1nnc(Sc2cc(OC3C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC4C[C@@H]5C[C@@H]5C4)C(C)(C)C)C3)c3ccc(OCCN4CCOCC4)c(Cl)c3n2)s1.

What is the InChIKey of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NDUZLZYZIGNIDU-TZIYBEFCSA-N. The full InChI is InChI=1S/C36H46ClN7O7S2/c1-19-41-42-35(52-19)53-28-17-27(24-5-6-26(29(37)30(24)39-28)49-12-9-43-7-10-48-11-8-43)50-23-16-25(32(38)45)44(18-23)33(46)31(36(2,3)4)40-34(47)51-22-14-20-13-21(20)15-22/h5-6,17,20-23,25,31H,7-16,18H2,1-4H3,(H2,38,45)(H,40,47)/t20-,21+,22?,23?,25-,31+/m0/s1.

What are the key properties of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 788.39 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129195441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).