N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide

C41H62N6O7S — CID 123510914

IUPACN-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide
SMILESC=C1c2ccccc2C(OC2CC(C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3C=CCC)N(C(=O)C(NCOC(C)(C)C)C(C)CCCC)C2)=NN1C(C)C
InChIInChI=1S/C41H62N6O7S/c1-10-12-16-27(5)35(42-25-53-40(7,8)9)38(49)46-24-30(54-37-33-19-15-14-18-32(33)28(6)47(44-37)26(3)4)22-34(46)36(48)43-41(23-29(41)17-13-11-2)39(50)45-55(51,52)31-20-21-31/h13-15,17-19,26-27,29-31,34-35,42H,6,10-12,16,20-25H2,1-5,7-9H3,(H,43,48)(H,45,50)
InChIKeyHWASIKNFJHGLAR-UHFFFAOYSA-N
MW783.05 g/mol
LogP5.04
Rot. Bonds17

About N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide

N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide (PubChem CID 123510914) has the molecular formula C41H62N6O7S and a molecular weight of 783.05 g/mol. Its IUPAC name is N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide
PubChem CID123510914
Molecular FormulaC41H62N6O7S
Molecular Weight783.05 g/mol
Exact Mass782.44
IUPAC NameN-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide
SMILESC=C1c2ccccc2C(OC2CC(C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3C=CCC)N(C(=O)C(NCOC(C)(C)C)C(C)CCCC)C2)=NN1C(C)C
InChIInChI=1S/C41H62N6O7S/c1-10-12-16-27(5)35(42-25-53-40(7,8)9)38(49)46-24-30(54-37-33-19-15-14-18-32(33)28(6)47(44-37)26(3)4)22-34(46)36(48)43-41(23-29(41)17-13-11-2)39(50)45-55(51,52)31-20-21-31/h13-15,17-19,26-27,29-31,34-35,42H,6,10-12,16,20-25H2,1-5,7-9H3,(H,43,48)(H,45,50)
InChIKeyHWASIKNFJHGLAR-UHFFFAOYSA-N
XLogP5.04
TPSA158.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.05
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[2-[[2-but-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxoheptan-2-yl]carbamate
CID 123675863
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-hex-1-enylcyclopropyl]carbamoyl]-4-(3-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123177539
[(5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S,3R)-1-[(2S,4R)-2-[[(1R,2S)-2-[(Z)-but-1-enyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(2-methoxyethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxohexan-2-yl]carbamate;molecular hydrogen
CID 144609625
(2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide
CID 25169170
hexyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595418
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,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate
CID 58683462
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 25010506
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide
CID 25106044
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(hydroxymethyl)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
CID 25105876
tert-butyl N-[(2S)-1-[(2R,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-phenylphenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 10395296
tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 163935025

Frequently Asked Questions

What is the IUPAC name of N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide (CID 123510914) is N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide is C=C1c2ccccc2C(OC2CC(C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3C=CCC)N(C(=O)C(NCOC(C)(C)C)C(C)CCCC)C2)=NN1C(C)C.
What is the InChIKey of N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide?
The InChIKey is HWASIKNFJHGLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N6O7S/c1-10-12-16-27(5)35(42-25-53-40(7,8)9)38(49)46-24-30(54-37-33-19-15-14-18-32(33)28(6)47(44-37)26(3)4)22-34(46)36(48)43-41(23-29(41)17-13-11-2)39(50)45-55(51,52)31-20-21-31/h13-15,17-19,26-27,29-31,34-35,42H,6,10-12,16,20-25H2,1-5,7-9H3,(H,43,48)(H,45,50).
What are the key properties of N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide?
N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide has a molecular weight of 783.05 g/mol, XLogP of 5.04, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-but-1-enyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-(4-methylidene-3-propan-2-ylphthalazin-1-yl)oxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]heptanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123510914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).