tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C42H53N5O9S — CID 20769338

About tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 20769338) has the molecular formula C42H53N5O9S and a molecular weight of 803.98 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 20769338
• Molecular Formula: C42H53N5O9S
• Molecular Weight: 803.98 g/mol
• Exact Mass: 803.36
• IUPAC Name: tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC12CCC2
• InChI: InChI=1S/C42H53N5O9S/c1-7-25(2)35(44-39(51)56-40(3,4)5)37(49)47-23-28(55-34-22-31(26-12-9-8-10-13-26)43-32-20-27(54-6)14-17-30(32)34)21-33(47)36(48)45-42(24-41(42)18-11-19-41)38(50)46-57(52,53)29-15-16-29/h8-10,12-14,17,20,22,25,28-29,33,35H,7,11,15-16,18-19,21,23-24H2,1-6H3,(H,44,51)(H,45,48)(H,46,50)
• InChIKey: ILRIQULISNTCIJ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• 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-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 20769338) is tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC12CCC2.

What is the InChIKey of tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is ILRIQULISNTCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N5O9S/c1-7-25(2)35(44-39(51)56-40(3,4)5)37(49)47-23-28(55-34-22-31(26-12-9-8-10-13-26)43-32-20-27(54-6)14-17-30(32)34)21-33(47)36(48)45-42(24-41(42)18-11-19-41)38(50)46-57(52,53)29-15-16-29/h8-10,12-14,17,20,22,25,28-29,33,35H,7,11,15-16,18-19,21,23-24H2,1-6H3,(H,44,51)(H,45,48)(H,46,50).

What are the key properties of tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 803.98 g/mol, XLogP of 5.24, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 20769338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).