tert-butyl N-[(2S)-1-[(2S)-2-[[6-(cyclopropylsulfonylcarbamoyl)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

C42H53N5O9S — CID 59907511

About tert-butyl N-[(2S)-1-[(2S)-2-[[6-(cyclopropylsulfonylcarbamoyl)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)-2-[[6-(cyclopropylsulfonylcarbamoyl)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 59907511) has the molecular formula C42H53N5O9S and a molecular weight of 803.98 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[6-(cyclopropylsulfonylcarbamoyl)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)-2-[[6-(cyclopropylsulfonylcarbamoyl)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: 59907511
• Molecular Formula: C42H53N5O9S
• Molecular Weight: 803.98 g/mol
• Exact Mass: 803.36
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[[6-(cyclopropylsulfonylcarbamoyl)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(OC3C[C@@H](C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CCC45CC5)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C42H53N5O9S/c1-39(2,3)34(44-38(51)56-40(4,5)6)36(49)47-24-27(55-33-23-30(25-11-9-8-10-12-25)43-31-21-26(54-7)13-16-29(31)33)22-32(47)35(48)45-42(20-19-41(42)17-18-41)37(50)46-57(52,53)28-14-15-28/h8-13,16,21,23,27-28,32,34H,14-15,17-20,22,24H2,1-7H3,(H,44,51)(H,45,48)(H,46,50)/t27?,32-,34+,42?/m0/s1
• InChIKey: MPMCZJMHIXDWER-DGCSFGTJSA-N
• XLogP: 5.24
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.98
LogP ≤ 5	5.24
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)-2-[[6-(cyclopropylsulfonylcarbamoyl)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)-2-[[6-(cyclopropylsulfonylcarbamoyl)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 59907511) is tert-butyl N-[(2S)-1-[(2S)-2-[[6-(cyclopropylsulfonylcarbamoyl)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)-2-[[6-(cyclopropylsulfonylcarbamoyl)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)-2-[[6-(cyclopropylsulfonylcarbamoyl)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(OC3C[C@@H](C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)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)-2-[[6-(cyclopropylsulfonylcarbamoyl)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 MPMCZJMHIXDWER-DGCSFGTJSA-N. The full InChI is InChI=1S/C42H53N5O9S/c1-39(2,3)34(44-38(51)56-40(4,5)6)36(49)47-24-27(55-33-23-30(25-11-9-8-10-12-25)43-31-21-26(54-7)13-16-29(31)33)22-32(47)35(48)45-42(20-19-41(42)17-18-41)37(50)46-57(52,53)28-14-15-28/h8-13,16,21,23,27-28,32,34H,14-15,17-20,22,24H2,1-7H3,(H,44,51)(H,45,48)(H,46,50)/t27?,32-,34+,42?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[6-(cyclopropylsulfonylcarbamoyl)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)-2-[[6-(cyclopropylsulfonylcarbamoyl)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 803.98 g/mol, XLogP of 5.24, 11 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)-2-[[6-(cyclopropylsulfonylcarbamoyl)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 59907511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).