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-ethylpyrimidin-4-yl]amino]propanoate

C102H131F6N21O15 — CID 58590049

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-ethylpyrimidin-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-ethylpyrimidin-4-yl]amino]propanoate (PubChem CID 58590049) has the molecular formula C102H131F6N21O15 and a molecular weight of 2005.29 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-ethylpyrimidin-4-yl]amino]propanoate.

Molecular Properties

• Compound Name: 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-ethylpyrimidin-4-yl]amino]propanoate
• PubChem CID: 58590049
• Molecular Formula: C102H131F6N21O15
• Molecular Weight: 2005.29 g/mol
• Exact Mass: 2004.00
• IUPAC Name: 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-ethylpyrimidin-4-yl]amino]propanoate
• SMILES: CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5nc(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(F)(F)F)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C102H131F6N21O15/c1-17-70-62-112-92(121(18-2)19-3)118-83(70)115-77(89(130)142-98(8,9)10)57-67-30-36-73(37-31-67)127-86-80(27-24-42-109-86)124(95(127)133)45-48-136-51-53-139-65-76(141-56-55-138-50-47-126-82-29-26-44-111-88(82)129(97(126)135)75-40-34-69(35-41-75)59-79(91(132)144-100(14,15)16)117-85-72(61-102(106,107)108)64-114-94(120-85)123(22-6)23-7)66-140-54-52-137-49-46-125-81-28-25-43-110-87(81)128(96(125)134)74-38-32-68(33-39-74)58-78(90(131)143-99(11,12)13)116-84-71(60-101(103,104)105)63-113-93(119-84)122(20-4)21-5/h24-44,62-64,76-79H,17-23,45-61,65-66H2,1-16H3,(H,112,115,118)(H,113,116,119)(H,114,117,120)/t76?,77-,78-,79-/m0/s1
• InChIKey: PQQRORZIOGTKBG-JWPBBBKTSA-N
• XLogP: 13.83
• TPSA: 376.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 53
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.29
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

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-ethylpyrimidin-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-ethylpyrimidin-4-yl]amino]propanoate (CID 58590049) 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-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-4-yl]amino]propanoate is CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5nc(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(F)(F)F)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)OC(C)(C)C.

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-ethylpyrimidin-4-yl]amino]propanoate?

The InChIKey is PQQRORZIOGTKBG-JWPBBBKTSA-N. The full InChI is InChI=1S/C102H131F6N21O15/c1-17-70-62-112-92(121(18-2)19-3)118-83(70)115-77(89(130)142-98(8,9)10)57-67-30-36-73(37-31-67)127-86-80(27-24-42-109-86)124(95(127)133)45-48-136-51-53-139-65-76(141-56-55-138-50-47-126-82-29-26-44-111-88(82)129(97(126)135)75-40-34-69(35-41-75)59-79(91(132)144-100(14,15)16)117-85-72(61-102(106,107)108)64-114-94(120-85)123(22-6)23-7)66-140-54-52-137-49-46-125-81-28-25-43-110-87(81)128(96(125)134)74-38-32-68(33-39-74)58-78(90(131)143-99(11,12)13)116-84-71(60-101(103,104)105)63-113-93(119-84)122(20-4)21-5/h24-44,62-64,76-79H,17-23,45-61,65-66H2,1-16H3,(H,112,115,118)(H,113,116,119)(H,114,117,120)/t76?,77-,78-,79-/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-ethylpyrimidin-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-ethylpyrimidin-4-yl]amino]propanoate has a molecular weight of 2005.29 g/mol, XLogP of 13.83, 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-ethylpyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 58590049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).