(2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate

C43H45ClN6O11S — CID 129226239

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
SMILESCOc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=S)NC(=O)OCc2ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCC(=O)ON3C(=O)CCC3=O)C(C)C)cc2)cc1
InChIInChI=1S/C43H45ClN6O11S/c1-24(2)38(48-34(51)7-5-6-8-37(54)61-50-35(52)19-20-36(50)53)40(56)45-25(3)39(55)46-29-12-9-26(10-13-29)23-59-43(57)49-42(62)32-22-27-21-28(44)11-18-33(27)60-41(32)47-30-14-16-31(58-4)17-15-30/h9-18,21-22,24-25,38H,5-8,19-20,23H2,1-4H3,(H,45,56)(H,46,55)(H,48,51)(H,49,57,62)/b47-41-
InChIKeyBRBGQRBQQPZVPD-LOKWYOQLSA-N
MW889.38 g/mol
LogP5.68
Rot. Bonds17

About (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate (PubChem CID 129226239) has the molecular formula C43H45ClN6O11S and a molecular weight of 889.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
PubChem CID129226239
Molecular FormulaC43H45ClN6O11S
Molecular Weight889.38 g/mol
Exact Mass888.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
SMILESCOc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=S)NC(=O)OCc2ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCC(=O)ON3C(=O)CCC3=O)C(C)C)cc2)cc1
InChIInChI=1S/C43H45ClN6O11S/c1-24(2)38(48-34(51)7-5-6-8-37(54)61-50-35(52)19-20-36(50)53)40(56)45-25(3)39(55)46-29-12-9-26(10-13-29)23-59-43(57)49-42(62)32-22-27-21-28(44)11-18-33(27)60-41(32)47-30-14-16-31(58-4)17-15-30/h9-18,21-22,24-25,38H,5-8,19-20,23H2,1-4H3,(H,45,56)(H,46,55)(H,48,51)(H,49,57,62)/b47-41-
InChIKeyBRBGQRBQQPZVPD-LOKWYOQLSA-N
XLogP5.68
TPSA224.04 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.38
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 163255324
[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane
CID 176999444
(2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 88538642
(2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid
CID 158648007
[4-[[(2R)-2-[[2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 164924620
(2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 142608999
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
[4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate
CID 145415979
[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate;[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 163846973
methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 88564812
(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 170024756
[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 162430901

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate (CID 129226239) is (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate is COc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=S)NC(=O)OCc2ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCC(=O)ON3C(=O)CCC3=O)C(C)C)cc2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?
The InChIKey is BRBGQRBQQPZVPD-LOKWYOQLSA-N. The full InChI is InChI=1S/C43H45ClN6O11S/c1-24(2)38(48-34(51)7-5-6-8-37(54)61-50-35(52)19-20-36(50)53)40(56)45-25(3)39(55)46-29-12-9-26(10-13-29)23-59-43(57)49-42(62)32-22-27-21-28(44)11-18-33(27)60-41(32)47-30-14-16-31(58-4)17-15-30/h9-18,21-22,24-25,38H,5-8,19-20,23H2,1-4H3,(H,45,56)(H,46,55)(H,48,51)(H,49,57,62)/b47-41-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate has a molecular weight of 889.38 g/mol, XLogP of 5.68, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[4-[[6-chloro-2-(4-methoxyphenyl)iminochromene-3-carbothioyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 129226239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).