(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

C43H59N5O9S — CID 143323821

IUPAC(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
SMILESC=CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(O)OCC(C)CCCCc1cc2c(=O)cc(-c3ccccc3)[nH]c2cc1OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H59N5O9S/c1-7-14-32(39(50)47-58(54,55)30-20-21-30)45-40(51)35-19-13-22-48(35)41(52)38(43(3,4)5)46-42(53)57-26-27(2)15-11-12-18-29-23-31-34(25-37(29)56-6)44-33(24-36(31)49)28-16-9-8-10-17-28/h7-10,16-17,23-25,27,30,32,35,38,42,46,53H,1,11-15,18-22,26H2,2-6H3,(H,44,49)(H,45,51)(H,47,50)/t27?,32?,35-,38+,42?/m0/s1
InChIKeyKHUYCMKTKBWTNK-GSBKDKRLSA-N
MW822.04 g/mol
LogP4.51
Rot. Bonds20

About (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

(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 (PubChem CID 143323821) has the molecular formula C43H59N5O9S and a molecular weight of 822.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143323821
Molecular FormulaC43H59N5O9S
Molecular Weight822.04 g/mol
Exact Mass821.40
IUPAC Name(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
SMILESC=CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(O)OCC(C)CCCCc1cc2c(=O)cc(-c3ccccc3)[nH]c2cc1OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H59N5O9S/c1-7-14-32(39(50)47-58(54,55)30-20-21-30)45-40(51)35-19-13-22-48(35)41(52)38(43(3,4)5)46-42(53)57-26-27(2)15-11-12-18-29-23-31-34(25-37(29)56-6)44-33(24-36(31)49)28-16-9-8-10-17-28/h7-10,16-17,23-25,27,30,32,35,38,42,46,53H,1,11-15,18-22,26H2,2-6H3,(H,44,49)(H,45,51)(H,47,50)/t27?,32?,35-,38+,42?/m0/s1
InChIKeyKHUYCMKTKBWTNK-GSBKDKRLSA-N
XLogP4.51
TPSA196.23 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500822.04
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(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
[(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
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143106156
4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 71214792
(2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(4-phenylbutan-2-ylamino)butan-2-yl]-1-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143012301
[(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate
CID 147165870
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143357450
benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate
CID 143363383
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
benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane
CID 143352358
benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143102484
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-4-methyl-2-phenylpent-1-en-3-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 70320129

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(O)OCC(C)CCCCc1cc2c(=O)cc(-c3ccccc3)[nH]c2cc1OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (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?
The InChIKey is KHUYCMKTKBWTNK-GSBKDKRLSA-N. The full InChI is InChI=1S/C43H59N5O9S/c1-7-14-32(39(50)47-58(54,55)30-20-21-30)45-40(51)35-19-13-22-48(35)41(52)38(43(3,4)5)46-42(53)57-26-27(2)15-11-12-18-29-23-31-34(25-37(29)56-6)44-33(24-36(31)49)28-16-9-8-10-17-28/h7-10,16-17,23-25,27,30,32,35,38,42,46,53H,1,11-15,18-22,26H2,2-6H3,(H,44,49)(H,45,51)(H,47,50)/t27?,32?,35-,38+,42?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 822.04 g/mol, XLogP of 4.51, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143323821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).