N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane

C153H194N28O27S4 — CID 167617294

IUPACN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane
SMILESCN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1.CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)CCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc(C(=O)Cc3[nH]nc4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1.S.S.S
InChIInChI=1S/C57H74N10O9S.C50H61N9O11.C46H53N9O7.3H2S/c1-35(37-15-19-40(20-16-37)49-36(2)59-34-77-49)60-53(72)46-29-42(68)31-66(46)54(73)51(56(3,4)5)62-48(70)23-25-75-27-28-76-26-24-58-52(71)41-21-17-39(18-22-41)47(69)30-44-43-32-67(57(6,7)50(43)64-63-44)55(74)61-45(33-65(8)9)38-13-11-10-12-14-38;1-50(2)43-36(30-58(50)49(66)52-38(31-57(3)4)32-10-6-5-7-11-32)44(56-55-43)54-45(62)34-17-15-33(16-18-34)40(60)14-9-22-67-24-26-69-28-29-70-27-25-68-23-21-51-37-13-8-12-35-42(37)48(65)59(47(35)64)39-19-20-41(61)53-46(39)63;1-46(2)39-32(26-54(46)45(62)48-34(27-53(3)4)28-14-9-8-10-15-28)40(52-51-39)50-41(58)30-21-19-29(20-22-30)36(56)18-11-6-5-7-12-25-47-33-17-13-16-31-38(33)44(61)55(43(31)60)35-23-24-37(57)49-42(35)59;;;/h10-22,34-35,42,45-46,51,68H,23-33H2,1-9H3,(H,58,71)(H,60,72)(H,61,74)(H,62,70)(H,63,64);5-8,10-13,15-18,38-39,51H,9,14,19-31H2,1-4H3,(H,52,66)(H,53,61,63)(H2,54,55,56,62);8-10,13-17,19-22,34-35,47H,5-7,11-12,18,23-27H2,1-4H3,(H,48,62)(H,49,57,59)(H2,50,51,52,58);3*1H2/t35-,42+,45+,46-,51+;38-,39?;34-,35?;;;/m011.../s1
InChIKeyLXSCQYIFVALKTF-ITVPWGQCSA-N
MW2985.67 g/mol
LogP16.22
Rot. Bonds65

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane (PubChem CID 167617294) has the molecular formula C153H194N28O27S4 and a molecular weight of 2985.67 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane
PubChem CID167617294
Molecular FormulaC153H194N28O27S4
Molecular Weight2985.67 g/mol
Exact Mass2983.36
IUPAC NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane
SMILESCN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1.CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)CCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc(C(=O)Cc3[nH]nc4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1.S.S.S
InChIInChI=1S/C57H74N10O9S.C50H61N9O11.C46H53N9O7.3H2S/c1-35(37-15-19-40(20-16-37)49-36(2)59-34-77-49)60-53(72)46-29-42(68)31-66(46)54(73)51(56(3,4)5)62-48(70)23-25-75-27-28-76-26-24-58-52(71)41-21-17-39(18-22-41)47(69)30-44-43-32-67(57(6,7)50(43)64-63-44)55(74)61-45(33-65(8)9)38-13-11-10-12-14-38;1-50(2)43-36(30-58(50)49(66)52-38(31-57(3)4)32-10-6-5-7-11-32)44(56-55-43)54-45(62)34-17-15-33(16-18-34)40(60)14-9-22-67-24-26-69-28-29-70-27-25-68-23-21-51-37-13-8-12-35-42(37)48(65)59(47(35)64)39-19-20-41(61)53-46(39)63;1-46(2)39-32(26-54(46)45(62)48-34(27-53(3)4)28-14-9-8-10-15-28)40(52-51-39)50-41(58)30-21-19-29(20-22-30)36(56)18-11-6-5-7-12-25-47-33-17-13-16-31-38(33)44(61)55(43(31)60)35-23-24-37(57)49-42(35)59;;;/h10-22,34-35,42,45-46,51,68H,23-33H2,1-9H3,(H,58,71)(H,60,72)(H,61,74)(H,62,70)(H,63,64);5-8,10-13,15-18,38-39,51H,9,14,19-31H2,1-4H3,(H,52,66)(H,53,61,63)(H2,54,55,56,62);8-10,13-17,19-22,34-35,47H,5-7,11-12,18,23-27H2,1-4H3,(H,48,62)(H,49,57,59)(H2,50,51,52,58);3*1H2/t35-,42+,45+,46-,51+;38-,39?;34-,35?;;;/m011.../s1
InChIKeyLXSCQYIFVALKTF-ITVPWGQCSA-N
XLogP16.22
TPSA689.46 Ų
H-Bond Donors16
H-Bond Acceptors37
Rotatable Bonds65
Heavy Atoms212
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002985.67
LogP ≤ 516.22
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane?
The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane (CID 167617294) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane.
What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane?
The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane is CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1.CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)CCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc(C(=O)Cc3[nH]nc4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1.S.S.S.
What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane?
The InChIKey is LXSCQYIFVALKTF-ITVPWGQCSA-N. The full InChI is InChI=1S/C57H74N10O9S.C50H61N9O11.C46H53N9O7.3H2S/c1-35(37-15-19-40(20-16-37)49-36(2)59-34-77-49)60-53(72)46-29-42(68)31-66(46)54(73)51(56(3,4)5)62-48(70)23-25-75-27-28-76-26-24-58-52(71)41-21-17-39(18-22-41)47(69)30-44-43-32-67(57(6,7)50(43)64-63-44)55(74)61-45(33-65(8)9)38-13-11-10-12-14-38;1-50(2)43-36(30-58(50)49(66)52-38(31-57(3)4)32-10-6-5-7-11-32)44(56-55-43)54-45(62)34-17-15-33(16-18-34)40(60)14-9-22-67-24-26-69-28-29-70-27-25-68-23-21-51-37-13-8-12-35-42(37)48(65)59(47(35)64)39-19-20-41(61)53-46(39)63;1-46(2)39-32(26-54(46)45(62)48-34(27-53(3)4)28-14-9-8-10-15-28)40(52-51-39)50-41(58)30-21-19-29(20-22-30)36(56)18-11-6-5-7-12-25-47-33-17-13-16-31-38(33)44(61)55(43(31)60)35-23-24-37(57)49-42(35)59;;;/h10-22,34-35,42,45-46,51,68H,23-33H2,1-9H3,(H,58,71)(H,60,72)(H,61,74)(H,62,70)(H,63,64);5-8,10-13,15-18,38-39,51H,9,14,19-31H2,1-4H3,(H,52,66)(H,53,61,63)(H2,54,55,56,62);8-10,13-17,19-22,34-35,47H,5-7,11-12,18,23-27H2,1-4H3,(H,48,62)(H,49,57,59)(H2,50,51,52,58);3*1H2/t35-,42+,45+,46-,51+;38-,39?;34-,35?;;;/m011.../s1.
What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane?
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane has a molecular weight of 2985.67 g/mol, XLogP of 16.22, 65 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[2-[4-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-2-oxoethyl]-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;sulfane is sourced from PubChem (CID 167617294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).