[(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C44H55N5O9S — CID 143323803

IUPAC[(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)CC/C=C/c1cc2c(=O)cc(-c3ccccc3)[nH]c2cc1OC)C1CCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C44H55N5O9S/c1-4-13-34(41(51)48-59(55,56)32-21-22-32)46-42(52)37-20-12-23-49(37)43(53)40(30-17-10-11-18-30)47-44(54)58-27-28(2)14-8-9-19-31-24-33-36(26-39(31)57-3)45-35(25-38(33)50)29-15-6-5-7-16-29/h4-7,9,15-16,19,24-26,28,30,32,34,37,40H,1,8,10-14,17-18,20-23,27H2,2-3H3,(H,45,50)(H,46,52)(H,47,54)(H,48,51)/b19-9+/t28?,34?,37-,40-/m0/s1
InChIKeyIOXBCVMRMWQCCU-SZAGTCFVSA-N
MW830.02 g/mol
LogP5.58
Rot. Bonds18

About [(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

[(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 143323803) has the molecular formula C44H55N5O9S and a molecular weight of 830.02 g/mol. Its IUPAC name is [(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name[(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID143323803
Molecular FormulaC44H55N5O9S
Molecular Weight830.02 g/mol
Exact Mass829.37
IUPAC Name[(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)CC/C=C/c1cc2c(=O)cc(-c3ccccc3)[nH]c2cc1OC)C1CCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C44H55N5O9S/c1-4-13-34(41(51)48-59(55,56)32-21-22-32)46-42(52)37-20-12-23-49(37)43(53)40(30-17-10-11-18-30)47-44(54)58-27-28(2)14-8-9-19-31-24-33-36(26-39(31)57-3)45-35(25-38(33)50)29-15-6-5-7-16-29/h4-7,9,15-16,19,24-26,28,30,32,34,37,40H,1,8,10-14,17-18,20-23,27H2,2-3H3,(H,45,50)(H,46,52)(H,47,54)(H,48,51)/b19-9+/t28?,34?,37-,40-/m0/s1
InChIKeyIOXBCVMRMWQCCU-SZAGTCFVSA-N
XLogP5.58
TPSA193.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.02
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

(2S)-N-[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]-1-[(2S)-2-[[hydroxy-[6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhexoxy]methyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143323821
[(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143323777
2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid
CID 143688986
7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 143897617
tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58262892
(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 11501269
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
(E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid
CID 146197605
tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58263176
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide
CID 157174429
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 172897822
ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate
CID 146213575

Frequently Asked Questions

What is the IUPAC name of [(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of [(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 143323803) is [(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for [(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for [(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is C=CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)CC/C=C/c1cc2c(=O)cc(-c3ccccc3)[nH]c2cc1OC)C1CCCC1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of [(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is IOXBCVMRMWQCCU-SZAGTCFVSA-N. The full InChI is InChI=1S/C44H55N5O9S/c1-4-13-34(41(51)48-59(55,56)32-21-22-32)46-42(52)37-20-12-23-49(37)43(53)40(30-17-10-11-18-30)47-44(54)58-27-28(2)14-8-9-19-31-24-33-36(26-39(31)57-3)45-35(25-38(33)50)29-15-6-5-7-16-29/h4-7,9,15-16,19,24-26,28,30,32,34,37,40H,1,8,10-14,17-18,20-23,27H2,2-3H3,(H,45,50)(H,46,52)(H,47,54)(H,48,51)/b19-9+/t28?,34?,37-,40-/m0/s1.
What are the key properties of [(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
[(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 830.02 g/mol, XLogP of 5.58, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2-methylhex-5-enyl] N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 143323803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).