(2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane

C75H97N11O19S3 — CID 159520484

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane
SMILESC.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCC(=O)ON2C(=O)CCC2=O)C(=O)Oc2ccc3sc(C#N)nc3c2)=C(C)C1=O.CCN.CCNC(=O)CCOCCOCCN(CCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O)C(=O)Oc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1
InChIInChI=1S/C38H49N5O10S2.C34H37N5O9S.C2H7N.CH4/c1-8-39-29(44)11-15-51-17-18-52-16-14-43(13-12-42(7)30(45)20-38(5,6)31-24(4)32(46)22(2)23(3)33(31)47)37(50)53-25-9-10-26-28(19-25)55-35(40-26)34-41-27(21-54-34)36(48)49;1-19-20(2)32(45)30(21(3)31(19)44)34(4,5)17-28(42)37(6)14-15-38(13-7-8-29(43)48-39-26(40)11-12-27(39)41)33(46)47-22-9-10-24-23(16-22)36-25(18-35)49-24;1-2-3;/h9-10,19,27H,8,11-18,20-21H2,1-7H3,(H,39,44)(H,48,49);9-10,16H,7-8,11-15,17H2,1-6H3;2-3H2,1H3;1H4
InChIKeyMBSUMMHPDCQEHL-UHFFFAOYSA-N
MW1552.86 g/mol
LogP8.92
Rot. Bonds31

About (2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane

(2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane (PubChem CID 159520484) has the molecular formula C75H97N11O19S3 and a molecular weight of 1552.86 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane
PubChem CID159520484
Molecular FormulaC75H97N11O19S3
Molecular Weight1552.86 g/mol
Exact Mass1551.61
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane
SMILESC.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCC(=O)ON2C(=O)CCC2=O)C(=O)Oc2ccc3sc(C#N)nc3c2)=C(C)C1=O.CCN.CCNC(=O)CCOCCOCCN(CCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O)C(=O)Oc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1
InChIInChI=1S/C38H49N5O10S2.C34H37N5O9S.C2H7N.CH4/c1-8-39-29(44)11-15-51-17-18-52-16-14-43(13-12-42(7)30(45)20-38(5,6)31-24(4)32(46)22(2)23(3)33(31)47)37(50)53-25-9-10-26-28(19-25)55-35(40-26)34-41-27(21-54-34)36(48)49;1-19-20(2)32(45)30(21(3)31(19)44)34(4,5)17-28(42)37(6)14-15-38(13-7-8-29(43)48-39-26(40)11-12-27(39)41)33(46)47-22-9-10-24-23(16-22)36-25(18-35)49-24;1-2-3;/h9-10,19,27H,8,11-18,20-21H2,1-7H3,(H,39,44)(H,48,49);9-10,16H,7-8,11-15,17H2,1-6H3;2-3H2,1H3;1H4
InChIKeyMBSUMMHPDCQEHL-UHFFFAOYSA-N
XLogP8.92
TPSA404.47 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001552.86
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane (CID 159520484) is (2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane is C.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCC(=O)ON2C(=O)CCC2=O)C(=O)Oc2ccc3sc(C#N)nc3c2)=C(C)C1=O.CCN.CCNC(=O)CCOCCOCCN(CCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O)C(=O)Oc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane?
The InChIKey is MBSUMMHPDCQEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O10S2.C34H37N5O9S.C2H7N.CH4/c1-8-39-29(44)11-15-51-17-18-52-16-14-43(13-12-42(7)30(45)20-38(5,6)31-24(4)32(46)22(2)23(3)33(31)47)37(50)53-25-9-10-26-28(19-25)55-35(40-26)34-41-27(21-54-34)36(48)49;1-19-20(2)32(45)30(21(3)31(19)44)34(4,5)17-28(42)37(6)14-15-38(13-7-8-29(43)48-39-26(40)11-12-27(39)41)33(46)47-22-9-10-24-23(16-22)36-25(18-35)49-24;1-2-3;/h9-10,19,27H,8,11-18,20-21H2,1-7H3,(H,39,44)(H,48,49);9-10,16H,7-8,11-15,17H2,1-6H3;2-3H2,1H3;1H4.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane?
(2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane has a molecular weight of 1552.86 g/mol, XLogP of 8.92, 31 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[(2-cyano-1,3-benzothiazol-5-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoate;ethanamine;2-[6-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;methane is sourced from PubChem (CID 159520484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).