tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate

C103H135F3N20O15 — CID 58091007

IUPACtert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate
SMILESCCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Cc5nc(N(CC)CC)ncc5CC(F)(F)F)C(=O)OC(C)(C)C)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5nc(N(CC)CC)ncc5CC)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C103H135F3N20O15/c1-18-72-64-110-95(119(22-5)23-6)116-86(72)113-81(92(128)140-101(12,13)14)60-70-34-40-77(41-35-70)125-89-84(30-27-45-108-89)122(98(125)131)48-51-134-54-56-137-68-79(138-58-57-135-52-49-123-85-31-28-46-109-90(85)126(99(123)132)78-42-36-71(37-43-78)61-82(93(129)141-102(15,16)17)114-87-73(19-2)65-111-96(117-87)120(24-7)25-8)67-136-55-53-133-50-47-121-83-29-26-44-107-88(83)124(97(121)130)76-38-32-69(33-39-76)59-74(91(127)139-100(9,10)11)62-80-75(63-103(104,105)106)66-112-94(115-80)118(20-3)21-4/h26-46,64-66,74,79,81-82H,18-25,47-63,67-68H2,1-17H3,(H,110,113,116)(H,111,114,117)/t74-,79?,81+,82+/m1/s1
InChIKeyMOTQAUMHDOZZKQ-CMBGQBTASA-N
MW1950.33 g/mol
LogP13.67
Rot. Bonds53

About tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate

tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate (PubChem CID 58091007) has the molecular formula C103H135F3N20O15 and a molecular weight of 1950.33 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate
PubChem CID58091007
Molecular FormulaC103H135F3N20O15
Molecular Weight1950.33 g/mol
Exact Mass1949.04
IUPAC Nametert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate
SMILESCCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Cc5nc(N(CC)CC)ncc5CC(F)(F)F)C(=O)OC(C)(C)C)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5nc(N(CC)CC)ncc5CC)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C103H135F3N20O15/c1-18-72-64-110-95(119(22-5)23-6)116-86(72)113-81(92(128)140-101(12,13)14)60-70-34-40-77(41-35-70)125-89-84(30-27-45-108-89)122(98(125)131)48-51-134-54-56-137-68-79(138-58-57-135-52-49-123-85-31-28-46-109-90(85)126(99(123)132)78-42-36-71(37-43-78)61-82(93(129)141-102(15,16)17)114-87-73(19-2)65-111-96(117-87)120(24-7)25-8)67-136-55-53-133-50-47-121-83-29-26-44-107-88(83)124(97(121)130)76-38-32-69(33-39-76)59-74(91(127)139-100(9,10)11)62-80-75(63-103(104,105)106)66-112-94(115-80)118(20-3)21-4/h26-46,64-66,74,79,81-82H,18-25,47-63,67-68H2,1-17H3,(H,110,113,116)(H,111,114,117)/t74-,79?,81+,82+/m1/s1
InChIKeyMOTQAUMHDOZZKQ-CMBGQBTASA-N
XLogP13.67
TPSA364.86 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds53
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001950.33
LogP ≤ 513.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate (CID 58091007) is tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate is CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Cc5nc(N(CC)CC)ncc5CC(F)(F)F)C(=O)OC(C)(C)C)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5nc(N(CC)CC)ncc5CC)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate?
The InChIKey is MOTQAUMHDOZZKQ-CMBGQBTASA-N. The full InChI is InChI=1S/C103H135F3N20O15/c1-18-72-64-110-95(119(22-5)23-6)116-86(72)113-81(92(128)140-101(12,13)14)60-70-34-40-77(41-35-70)125-89-84(30-27-45-108-89)122(98(125)131)48-51-134-54-56-137-68-79(138-58-57-135-52-49-123-85-31-28-46-109-90(85)126(99(123)132)78-42-36-71(37-43-78)61-82(93(129)141-102(15,16)17)114-87-73(19-2)65-111-96(117-87)120(24-7)25-8)67-136-55-53-133-50-47-121-83-29-26-44-107-88(83)124(97(121)130)76-38-32-69(33-39-76)59-74(91(127)139-100(9,10)11)62-80-75(63-103(104,105)106)66-112-94(115-80)118(20-3)21-4/h26-46,64-66,74,79,81-82H,18-25,47-63,67-68H2,1-17H3,(H,110,113,116)(H,111,114,117)/t74-,79?,81+,82+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate?
tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate has a molecular weight of 1950.33 g/mol, XLogP of 13.67, 53 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-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]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate is sourced from PubChem (CID 58091007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).