tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate

C102H128F9N21O15 — CID 58011170

IUPACtert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(-n3c(=O)n(CCOCCOCC(COCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6CC(F)(F)F)C(=O)OC(C)(C)C)cc5)c5ncccc54)OCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6CC(F)(F)F)C(=O)OC(C)(C)C)cc5)c5ncccc54)c4cccnc43)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C102H128F9N21O15/c1-16-124(17-2)91-115-61-69(58-100(103,104)105)82(121-91)118-76(88(133)145-97(7,8)9)55-66-28-34-72(35-29-66)130-85-79(25-22-40-112-85)127(94(130)136)43-46-139-49-51-142-64-75(144-54-53-141-48-45-129-81-27-24-42-114-87(81)132(96(129)138)74-38-32-68(33-39-74)57-78(90(135)147-99(13,14)15)120-84-71(60-102(109,110)111)63-117-93(123-84)126(20-5)21-6)65-143-52-50-140-47-44-128-80-26-23-41-113-86(80)131(95(128)137)73-36-30-67(31-37-73)56-77(89(134)146-98(10,11)12)119-83-70(59-101(106,107)108)62-116-92(122-83)125(18-3)19-4/h22-42,61-63,75-78H,16-21,43-60,64-65H2,1-15H3,(H,115,118,121)(H,116,119,122)(H,117,120,123)/t76-,77-,78-/m0/s1
InChIKeyYVMMRWQPSFBMRO-FAZZUVGPSA-N
MW2059.26 g/mol
LogP14.37
Rot. Bonds53

About tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate

tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate (PubChem CID 58011170) has the molecular formula C102H128F9N21O15 and a molecular weight of 2059.26 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate
PubChem CID58011170
Molecular FormulaC102H128F9N21O15
Molecular Weight2059.26 g/mol
Exact Mass2057.98
IUPAC Nametert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(-n3c(=O)n(CCOCCOCC(COCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6CC(F)(F)F)C(=O)OC(C)(C)C)cc5)c5ncccc54)OCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6CC(F)(F)F)C(=O)OC(C)(C)C)cc5)c5ncccc54)c4cccnc43)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C102H128F9N21O15/c1-16-124(17-2)91-115-61-69(58-100(103,104)105)82(121-91)118-76(88(133)145-97(7,8)9)55-66-28-34-72(35-29-66)130-85-79(25-22-40-112-85)127(94(130)136)43-46-139-49-51-142-64-75(144-54-53-141-48-45-129-81-27-24-42-114-87(81)132(96(129)138)74-38-32-68(33-39-74)57-78(90(135)147-99(13,14)15)120-84-71(60-102(109,110)111)63-117-93(123-84)126(20-5)21-6)65-143-52-50-140-47-44-128-80-26-23-41-113-86(80)131(95(128)137)73-36-30-67(31-37-73)56-77(89(134)146-98(10,11)12)119-83-70(59-101(106,107)108)62-116-92(122-83)125(18-3)19-4/h22-42,61-63,75-78H,16-21,43-60,64-65H2,1-15H3,(H,115,118,121)(H,116,119,122)(H,117,120,123)/t76-,77-,78-/m0/s1
InChIKeyYVMMRWQPSFBMRO-FAZZUVGPSA-N
XLogP14.37
TPSA376.89 Ų
H-Bond Donors3
H-Bond Acceptors36
Rotatable Bonds53
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002059.26
LogP ≤ 514.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate (CID 58011170) is tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate is CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(-n3c(=O)n(CCOCCOCC(COCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6CC(F)(F)F)C(=O)OC(C)(C)C)cc5)c5ncccc54)OCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6CC(F)(F)F)C(=O)OC(C)(C)C)cc5)c5ncccc54)c4cccnc43)cc2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate?
The InChIKey is YVMMRWQPSFBMRO-FAZZUVGPSA-N. The full InChI is InChI=1S/C102H128F9N21O15/c1-16-124(17-2)91-115-61-69(58-100(103,104)105)82(121-91)118-76(88(133)145-97(7,8)9)55-66-28-34-72(35-29-66)130-85-79(25-22-40-112-85)127(94(130)136)43-46-139-49-51-142-64-75(144-54-53-141-48-45-129-81-27-24-42-114-87(81)132(96(129)138)74-38-32-68(33-39-74)57-78(90(135)147-99(13,14)15)120-84-71(60-102(109,110)111)63-117-93(123-84)126(20-5)21-6)65-143-52-50-140-47-44-128-80-26-23-41-113-86(80)131(95(128)137)73-36-30-67(31-37-73)56-77(89(134)146-98(10,11)12)119-83-70(59-101(106,107)108)62-116-92(122-83)125(18-3)19-4/h22-42,61-63,75-78H,16-21,43-60,64-65H2,1-15H3,(H,115,118,121)(H,116,119,122)(H,117,120,123)/t76-,77-,78-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate?
tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate has a molecular weight of 2059.26 g/mol, XLogP of 14.37, 53 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 58011170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).