tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate

C106H129N17O24S6 — CID 58091043

IUPACtert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)[C@@H](CC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C)Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1
InChIInChI=1S/C106H129N17O24S6/c1-101(2,3)145-95(127)73(61-86(124)87-104(10,11)148-67-118(87)151(133,134)78-22-16-40-107-62-78)58-70-28-34-74(35-29-70)121-90-83(25-19-43-110-90)115(98(121)130)46-49-139-52-54-142-65-77(144-57-56-141-51-48-117-85-27-21-45-112-92(85)123(100(117)132)76-38-32-72(33-39-76)60-82(97(129)147-103(7,8)9)114-94(126)89-106(14,15)150-69-120(89)153(137,138)80-24-18-42-109-64-80)66-143-55-53-140-50-47-116-84-26-20-44-111-91(84)122(99(116)131)75-36-30-71(31-37-75)59-81(96(128)146-102(4,5)6)113-93(125)88-105(12,13)149-68-119(88)152(135,136)79-23-17-41-108-63-79/h16-45,62-64,73,77,81-82,87-89H,46-61,65-69H2,1-15H3,(H,113,125)(H,114,126)/t73-,77?,81+,82+,87-,88-,89-/m1/s1
InChIKeyXFGKPGLVRTXEAT-ZDBACXHISA-N
MW2217.69 g/mol
LogP10.07
Rot. Bonds48

About tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate

tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate (PubChem CID 58091043) has the molecular formula C106H129N17O24S6 and a molecular weight of 2217.69 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate
PubChem CID58091043
Molecular FormulaC106H129N17O24S6
Molecular Weight2217.69 g/mol
Exact Mass2215.77
IUPAC Nametert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)[C@@H](CC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C)Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1
InChIInChI=1S/C106H129N17O24S6/c1-101(2,3)145-95(127)73(61-86(124)87-104(10,11)148-67-118(87)151(133,134)78-22-16-40-107-62-78)58-70-28-34-74(35-29-70)121-90-83(25-19-43-110-90)115(98(121)130)46-49-139-52-54-142-65-77(144-57-56-141-51-48-117-85-27-21-45-112-92(85)123(100(117)132)76-38-32-72(33-39-76)60-82(97(129)147-103(7,8)9)114-94(126)89-106(14,15)150-69-120(89)153(137,138)80-24-18-42-109-64-80)66-143-55-53-140-50-47-116-84-26-20-44-111-91(84)122(99(116)131)75-36-30-71(31-37-75)59-81(96(128)146-102(4,5)6)113-93(125)88-105(12,13)149-68-119(88)152(135,136)79-23-17-41-108-63-79/h16-45,62-64,73,77,81-82,87-89H,46-61,65-69H2,1-15H3,(H,113,125)(H,114,126)/t73-,77?,81+,82+,87-,88-,89-/m1/s1
InChIKeyXFGKPGLVRTXEAT-ZDBACXHISA-N
XLogP10.07
TPSA479.82 Ų
H-Bond Donors2
H-Bond Acceptors39
Rotatable Bonds48
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002217.69
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1039

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-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate 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-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate (CID 58091043) is tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate is CC(C)(C)OC(=O)[C@@H](CC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C)Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate?
The InChIKey is XFGKPGLVRTXEAT-ZDBACXHISA-N. The full InChI is InChI=1S/C106H129N17O24S6/c1-101(2,3)145-95(127)73(61-86(124)87-104(10,11)148-67-118(87)151(133,134)78-22-16-40-107-62-78)58-70-28-34-74(35-29-70)121-90-83(25-19-43-110-90)115(98(121)130)46-49-139-52-54-142-65-77(144-57-56-141-51-48-117-85-27-21-45-112-92(85)123(100(117)132)76-38-32-72(33-39-76)60-82(97(129)147-103(7,8)9)114-94(126)89-106(14,15)150-69-120(89)153(137,138)80-24-18-42-109-64-80)66-143-55-53-140-50-47-116-84-26-20-44-111-91(84)122(99(116)131)75-36-30-71(31-37-75)59-81(96(128)146-102(4,5)6)113-93(125)88-105(12,13)149-68-119(88)152(135,136)79-23-17-41-108-63-79/h16-45,62-64,73,77,81-82,87-89H,46-61,65-69H2,1-15H3,(H,113,125)(H,114,126)/t73-,77?,81+,82+,87-,88-,89-/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-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate?
tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate has a molecular weight of 2217.69 g/mol, XLogP of 10.07, 48 rotatable bonds, 2 hydrogen bond donors, and 39 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-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]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]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoate is sourced from PubChem (CID 58091043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).