4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

C138H181N37O23S4 — CID 46196928

IUPAC4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(-c2cccc(NCC(=O)NCc3cn([C@@H]4C[C@@H](C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5C[C@H](n6cc(CNC(=O)CNc7cccc(-c8nc(SC)nc9sc(C(=O)NC(C)(C)C)c(N)c89)c7)nn6)C[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(N)=O)N(C(C)=O)C4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIInChI=1S/C138H181N37O23S4/c1-76(176)172-74-83(174-72-81(152-154-174)68-144-103(177)70-142-79-30-10-28-77(64-79)109-105-107(139)111(114(180)150-137(2,3)4)201-116(105)148-135(146-109)199-8)66-101(172)133(197)170-62-26-46-99(170)131(195)168-60-23-44-97(168)129(193)166-58-21-42-95(166)127(191)164-56-19-40-93(164)125(189)162-54-17-38-91(162)123(187)160-52-15-36-89(160)121(185)158-50-13-34-87(158)119(183)157-49-14-35-88(157)120(184)159-51-16-37-90(159)122(186)161-53-18-39-92(161)124(188)163-55-20-41-94(163)126(190)165-57-22-43-96(165)128(192)167-59-24-45-98(167)130(194)169-61-27-47-100(169)132(196)173-75-84(67-102(173)134(198)171-63-25-33-86(171)118(182)156-48-12-32-85(156)113(141)179)175-73-82(153-155-175)69-145-104(178)71-143-80-31-11-29-78(65-80)110-106-108(140)112(115(181)151-138(5,6)7)202-117(106)149-136(147-110)200-9/h10-11,28-31,64-65,72-73,83-102,142-143H,12-27,32-63,66-71,74-75,139-140H2,1-9H3,(H2,141,179)(H,144,177)(H,145,178)(H,150,180)(H,151,181)/t83-,84-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+/m1/s1
InChIKeyLUUOLIKKIQVFGZ-ASEVFQLLSA-N
MW2854.47 g/mol
LogP4.68
Rot. Bonds36

About 4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46196928) has the molecular formula C138H181N37O23S4 and a molecular weight of 2854.47 g/mol. Its IUPAC name is 4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46196928
Molecular FormulaC138H181N37O23S4
Molecular Weight2854.47 g/mol
Exact Mass2852.30
IUPAC Name4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(-c2cccc(NCC(=O)NCc3cn([C@@H]4C[C@@H](C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5C[C@H](n6cc(CNC(=O)CNc7cccc(-c8nc(SC)nc9sc(C(=O)NC(C)(C)C)c(N)c89)c7)nn6)C[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(N)=O)N(C(C)=O)C4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIInChI=1S/C138H181N37O23S4/c1-76(176)172-74-83(174-72-81(152-154-174)68-144-103(177)70-142-79-30-10-28-77(64-79)109-105-107(139)111(114(180)150-137(2,3)4)201-116(105)148-135(146-109)199-8)66-101(172)133(197)170-62-26-46-99(170)131(195)168-60-23-44-97(168)129(193)166-58-21-42-95(166)127(191)164-56-19-40-93(164)125(189)162-54-17-38-91(162)123(187)160-52-15-36-89(160)121(185)158-50-13-34-87(158)119(183)157-49-14-35-88(157)120(184)159-51-16-37-90(159)122(186)161-53-18-39-92(161)124(188)163-55-20-41-94(163)126(190)165-57-22-43-96(165)128(192)167-59-24-45-98(167)130(194)169-61-27-47-100(169)132(196)173-75-84(67-102(173)134(198)171-63-25-33-86(171)118(182)156-48-12-32-85(156)113(141)179)175-73-82(153-155-175)69-145-104(178)71-143-80-31-11-29-78(65-80)110-106-108(140)112(115(181)151-138(5,6)7)202-117(106)149-136(147-110)200-9/h10-11,28-31,64-65,72-73,83-102,142-143H,12-27,32-63,66-71,74-75,139-140H2,1-9H3,(H2,141,179)(H,144,177)(H,145,178)(H,150,180)(H,151,181)/t83-,84-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+/m1/s1
InChIKeyLUUOLIKKIQVFGZ-ASEVFQLLSA-N
XLogP4.68
TPSA714.15 Ų
H-Bond Donors9
H-Bond Acceptors41
Rotatable Bonds36
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002854.47
LogP ≤ 54.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1041

Analyze 4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46196821
4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46197807
4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 53320760
5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 69284125
5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 69041314
5-amino-N-butyl-4-(3-hydroxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 139934869
5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 174397532
1-(2-anilinoacetyl)pyrrolidine-2-carboxamide
CID 60860590
N-[2-[(1-cyclobutyltriazol-4-yl)methylamino]-2-oxoethyl]-4-fluorobenzamide
CID 126829428
N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide
CID 167939326
(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]-4-azidopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 46197596
(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,4S)-1-acetyl-4-azidopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-azidopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 46197808

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (CID 46196928) is 4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is CSc1nc(-c2cccc(NCC(=O)NCc3cn([C@@H]4C[C@@H](C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)N5C[C@H](n6cc(CNC(=O)CNc7cccc(-c8nc(SC)nc9sc(C(=O)NC(C)(C)C)c(N)c89)c7)nn6)C[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(N)=O)N(C(C)=O)C4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1.
What is the InChIKey of 4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LUUOLIKKIQVFGZ-ASEVFQLLSA-N. The full InChI is InChI=1S/C138H181N37O23S4/c1-76(176)172-74-83(174-72-81(152-154-174)68-144-103(177)70-142-79-30-10-28-77(64-79)109-105-107(139)111(114(180)150-137(2,3)4)201-116(105)148-135(146-109)199-8)66-101(172)133(197)170-62-26-46-99(170)131(195)168-60-23-44-97(168)129(193)166-58-21-42-95(166)127(191)164-56-19-40-93(164)125(189)162-54-17-38-91(162)123(187)160-52-15-36-89(160)121(185)158-50-13-34-87(158)119(183)157-49-14-35-88(157)120(184)159-51-16-37-90(159)122(186)161-53-18-39-92(161)124(188)163-55-20-41-94(163)126(190)165-57-22-43-96(165)128(192)167-59-24-45-98(167)130(194)169-61-27-47-100(169)132(196)173-75-84(67-102(173)134(198)171-63-25-33-86(171)118(182)156-48-12-32-85(156)113(141)179)175-73-82(153-155-175)69-145-104(178)71-143-80-31-11-29-78(65-80)110-106-108(140)112(115(181)151-138(5,6)7)202-117(106)149-136(147-110)200-9/h10-11,28-31,64-65,72-73,83-102,142-143H,12-27,32-63,66-71,74-75,139-140H2,1-9H3,(H2,141,179)(H,144,177)(H,145,178)(H,150,180)(H,151,181)/t83-,84-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+/m1/s1.
What are the key properties of 4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 2854.47 g/mol, XLogP of 4.68, 36 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[[1-[(3R,5S)-1-acetyl-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,4R)-4-[4-[[[2-[3-[5-amino-6-(tert-butylcarbamoyl)-2-methylsulfanylthieno[2,3-d]pyrimidin-4-yl]anilino]acetyl]amino]methyl]triazol-1-yl]-2-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46196928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).