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

C39H49N5O9S — CID 20769331

IUPACtert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(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)CC1
InChIInChI=1S/C39H49N5O9S/c1-7-23(2)33(41-37(48)53-38(3,4)5)35(46)44-22-26(20-31(44)34(45)42-39(17-18-39)36(47)43-54(49,50)27-14-15-27)52-32-21-29(24-11-9-8-10-12-24)40-30-19-25(51-6)13-16-28(30)32/h8-13,16,19,21,23,26-27,31,33H,7,14-15,17-18,20,22H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)
InChIKeyXZRVSGXTOKVQFT-UHFFFAOYSA-N
MW763.91 g/mol
LogP4.46
Rot. Bonds13

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

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 20769331) has the molecular formula C39H49N5O9S and a molecular weight of 763.91 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID20769331
Molecular FormulaC39H49N5O9S
Molecular Weight763.91 g/mol
Exact Mass763.33
IUPAC Nametert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(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)CC1
InChIInChI=1S/C39H49N5O9S/c1-7-23(2)33(41-37(48)53-38(3,4)5)35(46)44-22-26(20-31(44)34(45)42-39(17-18-39)36(47)43-54(49,50)27-14-15-27)52-32-21-29(24-11-9-8-10-12-24)40-30-19-25(51-6)13-16-28(30)32/h8-13,16,19,21,23,26-27,31,33H,7,14-15,17-18,20,22H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)
InChIKeyXZRVSGXTOKVQFT-UHFFFAOYSA-N
XLogP4.46
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.91
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

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
tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 6321188
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-[[1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 20769319
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-[(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-[3-cyclohexyl-1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 20769367
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate
CID 76802601
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21158159
[(3S)-4-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] prop-2-enoate
CID 58001605
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]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-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 20769331) is tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]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-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]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-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]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)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XZRVSGXTOKVQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O9S/c1-7-23(2)33(41-37(48)53-38(3,4)5)35(46)44-22-26(20-31(44)34(45)42-39(17-18-39)36(47)43-54(49,50)27-14-15-27)52-32-21-29(24-11-9-8-10-12-24)40-30-19-25(51-6)13-16-28(30)32/h8-13,16,19,21,23,26-27,31,33H,7,14-15,17-18,20,22H2,1-6H3,(H,41,48)(H,42,45)(H,43,47).
What are the key properties of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 763.91 g/mol, XLogP of 4.46, 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-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 20769331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).