tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C49H59N5O9S — CID 67561019

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 67561019) has the molecular formula C49H59N5O9S and a molecular weight of 894.10 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67561019
• Molecular Formula: C49H59N5O9S
• Molecular Weight: 894.10 g/mol
• Exact Mass: 893.40
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC4(C(=O)NS(=O)(=O)C5(Cc6ccccc6)CC5)CCC45CC5)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C49H59N5O9S/c1-45(2,3)40(51-44(58)63-46(4,5)6)42(56)54-30-34(62-39-28-36(32-16-12-9-13-17-32)50-37-26-33(61-7)18-19-35(37)39)27-38(54)41(55)52-49(25-22-47(49)20-21-47)43(57)53-64(59,60)48(23-24-48)29-31-14-10-8-11-15-31/h8-19,26,28,34,38,40H,20-25,27,29-30H2,1-7H3,(H,51,58)(H,52,55)(H,53,57)/t34-,38+,40-,49?/m1/s1
• InChIKey: NUZOUBIIZZEGGK-OVKWFNFOSA-N
• XLogP: 6.85
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.10
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 67561019) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC4(C(=O)NS(=O)(=O)C5(Cc6ccccc6)CC5)CCC45CC5)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NUZOUBIIZZEGGK-OVKWFNFOSA-N. The full InChI is InChI=1S/C49H59N5O9S/c1-45(2,3)40(51-44(58)63-46(4,5)6)42(56)54-30-34(62-39-28-36(32-16-12-9-13-17-32)50-37-26-33(61-7)18-19-35(37)39)27-38(54)41(55)52-49(25-22-47(49)20-21-47)43(57)53-64(59,60)48(23-24-48)29-31-14-10-8-11-15-31/h8-19,26,28,34,38,40H,20-25,27,29-30H2,1-7H3,(H,51,58)(H,52,55)(H,53,57)/t34-,38+,40-,49?/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 894.10 g/mol, XLogP of 6.85, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[6-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67561019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).