tert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C45H59N5O9S — CID 20773719

IUPACtert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCC1(S(=O)(=O)NC(=O)C2(NC(=O)C3CC(Oc4cc(-c5ccccc5)nc5cc(OC)ccc45)CN3C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)CC2C2CC2)CC1
InChIInChI=1S/C45H59N5O9S/c1-9-19-44(20-21-44)60(55,56)49-40(53)45(25-32(45)27-15-16-27)48-38(51)35-23-30(26-50(35)39(52)37(42(2,3)4)47-41(54)59-43(5,6)7)58-36-24-33(28-13-11-10-12-14-28)46-34-22-29(57-8)17-18-31(34)36/h10-14,17-18,22,24,27,30,32,35,37H,9,15-16,19-21,23,25-26H2,1-8H3,(H,47,54)(H,48,51)(H,49,53)
InChIKeyVOHIBVDLVBRPFD-UHFFFAOYSA-N
MW846.06 g/mol
LogP6.26
Rot. Bonds14

About tert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20773719) has the molecular formula C45H59N5O9S and a molecular weight of 846.06 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID20773719
Molecular FormulaC45H59N5O9S
Molecular Weight846.06 g/mol
Exact Mass845.40
IUPAC Nametert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCC1(S(=O)(=O)NC(=O)C2(NC(=O)C3CC(Oc4cc(-c5ccccc5)nc5cc(OC)ccc45)CN3C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)CC2C2CC2)CC1
InChIInChI=1S/C45H59N5O9S/c1-9-19-44(20-21-44)60(55,56)49-40(53)45(25-32(45)27-15-16-27)48-38(51)35-23-30(26-50(35)39(52)37(42(2,3)4)47-41(54)59-43(5,6)7)58-36-24-33(28-13-11-10-12-14-28)46-34-22-29(57-8)17-18-31(34)36/h10-14,17-18,22,24,27,30,32,35,37H,9,15-16,19-21,23,25-26H2,1-8H3,(H,47,54)(H,48,51)(H,49,53)
InChIKeyVOHIBVDLVBRPFD-UHFFFAOYSA-N
XLogP6.26
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.06
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-(2-methoxyethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773681
tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773687
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
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59997072
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-[(1-butylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142895005
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
tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773734
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 16729699
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 141252959
tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773744
tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59997110
tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-1-en-2-ylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20773709

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]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-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20773719) is tert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]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-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]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-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCC1(S(=O)(=O)NC(=O)C2(NC(=O)C3CC(Oc4cc(-c5ccccc5)nc5cc(OC)ccc45)CN3C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)CC2C2CC2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VOHIBVDLVBRPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N5O9S/c1-9-19-44(20-21-44)60(55,56)49-40(53)45(25-32(45)27-15-16-27)48-38(51)35-23-30(26-50(35)39(52)37(42(2,3)4)47-41(54)59-43(5,6)7)58-36-24-33(28-13-11-10-12-14-28)46-34-22-29(57-8)17-18-31(34)36/h10-14,17-18,22,24,27,30,32,35,37H,9,15-16,19-21,23,25-26H2,1-8H3,(H,47,54)(H,48,51)(H,49,53).
What are the key properties of tert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[2-[[2-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 846.06 g/mol, XLogP of 6.26, 14 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-cyclopropyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 20773719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).