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

C85H114N22O15S2 — CID 46197807

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-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
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(N)=O)N(C(C)=O)C4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIInChI=1S/C85H114N22O15S2/c1-48(108)106-47-52(107-46-51(93-94-107)44-89-65(109)45-88-50-19-6-18-49(42-50)68-66-67(86)69(71(111)92-85(2,3)4)124-72(66)91-84(90-68)123-5)43-64(106)83(122)105-41-17-30-63(105)82(121)104-40-16-29-62(104)81(120)103-39-15-28-61(103)80(119)102-38-14-27-60(102)79(118)101-37-13-26-59(101)78(117)100-36-12-25-58(100)77(116)99-35-11-24-57(99)76(115)98-34-10-23-56(98)75(114)97-33-9-22-55(97)74(113)96-32-8-21-54(96)73(112)95-31-7-20-53(95)70(87)110/h6,18-19,42,46,52-64,88H,7-17,20-41,43-45,47,86H2,1-5H3,(H2,87,110)(H,89,109)(H,92,111)/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+/m1/s1
InChIKeyPPGBCXXOYXITFS-QMFTZTDLSA-N
MW1748.12 g/mol
LogP2.06
Rot. Bonds21

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-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

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 (PubChem CID 46197807) has the molecular formula C85H114N22O15S2 and a molecular weight of 1748.12 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-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.

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-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
PubChem CID46197807
Molecular FormulaC85H114N22O15S2
Molecular Weight1748.12 g/mol
Exact Mass1746.83
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-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
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(N)=O)N(C(C)=O)C4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIInChI=1S/C85H114N22O15S2/c1-48(108)106-47-52(107-46-51(93-94-107)44-89-65(109)45-88-50-19-6-18-49(42-50)68-66-67(86)69(71(111)92-85(2,3)4)124-72(66)91-84(90-68)123-5)43-64(106)83(122)105-41-17-30-63(105)82(121)104-40-16-29-62(104)81(120)103-39-15-28-61(103)80(119)102-38-14-27-60(102)79(118)101-37-13-26-59(101)78(117)100-36-12-25-58(100)77(116)99-35-11-24-57(99)76(115)98-34-10-23-56(98)75(114)97-33-9-22-55(97)74(113)96-32-8-21-54(96)73(112)95-31-7-20-53(95)70(87)110/h6,18-19,42,46,52-64,88H,7-17,20-41,43-45,47,86H2,1-5H3,(H2,87,110)(H,89,109)(H,92,111)/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+/m1/s1
InChIKeyPPGBCXXOYXITFS-QMFTZTDLSA-N
XLogP2.06
TPSA439.55 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001748.12
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

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-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 with MolForge

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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-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?
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-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) 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-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.
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-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?
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-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 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(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-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?
The InChIKey is PPGBCXXOYXITFS-QMFTZTDLSA-N. The full InChI is InChI=1S/C85H114N22O15S2/c1-48(108)106-47-52(107-46-51(93-94-107)44-89-65(109)45-88-50-19-6-18-49(42-50)68-66-67(86)69(71(111)92-85(2,3)4)124-72(66)91-84(90-68)123-5)43-64(106)83(122)105-41-17-30-63(105)82(121)104-40-16-29-62(104)81(120)103-39-15-28-61(103)80(119)102-38-14-27-60(102)79(118)101-37-13-26-59(101)78(117)100-36-12-25-58(100)77(116)99-35-11-24-57(99)76(115)98-34-10-23-56(98)75(114)97-33-9-22-55(97)74(113)96-32-8-21-54(96)73(112)95-31-7-20-53(95)70(87)110/h6,18-19,42,46,52-64,88H,7-17,20-41,43-45,47,86H2,1-5H3,(H2,87,110)(H,89,109)(H,92,111)/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+/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-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?
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 has a molecular weight of 1748.12 g/mol, XLogP of 2.06, 21 rotatable bonds, 5 hydrogen bond donors, and 24 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-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 is sourced from PubChem (CID 46197807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).