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

C42H62N6O8S — CID 123675863

IUPACtert-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
SMILESC=C1c2ccccc2C(OC2CC(C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C=CCC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CCCC)C2)=NN1C(C)C
InChIInChI=1S/C42H62N6O8S/c1-11-13-17-27(5)34(43-39(52)56-40(7,8)9)37(50)47-25-30(55-36-32-20-16-15-19-31(32)28(6)48(45-36)26(3)4)23-33(47)35(49)44-42(24-29(42)18-14-12-2)38(51)46-57(53,54)41(10)21-22-41/h14-16,18-20,26-27,29-30,33-34H,6,11-13,17,21-25H2,1-5,7-10H3,(H,43,52)(H,44,49)(H,46,51)
InChIKeyIRGPTJGHCRLYSJ-UHFFFAOYSA-N
MW811.06 g/mol
LogP5.59
Rot. Bonds15

About 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

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 (PubChem CID 123675863) has the molecular formula C42H62N6O8S and a molecular weight of 811.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123675863
Molecular FormulaC42H62N6O8S
Molecular Weight811.06 g/mol
Exact Mass810.43
IUPAC Nametert-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
SMILESC=C1c2ccccc2C(OC2CC(C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C=CCC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CCCC)C2)=NN1C(C)C
InChIInChI=1S/C42H62N6O8S/c1-11-13-17-27(5)34(43-39(52)56-40(7,8)9)37(50)47-25-30(55-36-32-20-16-15-19-31(32)28(6)48(45-36)26(3)4)23-33(47)35(49)44-42(24-29(42)18-14-12-2)38(51)46-57(53,54)41(10)21-22-41/h14-16,18-20,26-27,29-30,33-34H,6,11-13,17,21-25H2,1-5,7-10H3,(H,43,52)(H,44,49)(H,46,51)
InChIKeyIRGPTJGHCRLYSJ-UHFFFAOYSA-N
XLogP5.59
TPSA175.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.06
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate
CID 123313311
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 153465161
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
cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59974154
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
tert-butyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 157104773
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 71033168
[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1c2ccccc2C(OC2CC(C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C=CCC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CCCC)C2)=NN1C(C)C.
What is the InChIKey of 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?
The InChIKey is IRGPTJGHCRLYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N6O8S/c1-11-13-17-27(5)34(43-39(52)56-40(7,8)9)37(50)47-25-30(55-36-32-20-16-15-19-31(32)28(6)48(45-36)26(3)4)23-33(47)35(49)44-42(24-29(42)18-14-12-2)38(51)46-57(53,54)41(10)21-22-41/h14-16,18-20,26-27,29-30,33-34H,6,11-13,17,21-25H2,1-5,7-10H3,(H,43,52)(H,44,49)(H,46,51).
What are the key properties of 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?
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 has a molecular weight of 811.06 g/mol, XLogP of 5.59, 15 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-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 is sourced from PubChem (CID 123675863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).