tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate

C78H110N12O18S2 — CID 58091046

IUPACtert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)n(CC(=O)CCCOCCOCCC(=O)CCCCOCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1)NC(=O)[C@H]1NCSC1(C)C
InChIInChI=1S/C78H110N12O18S2/c1-75(2,3)107-71(97)59(85-69(95)65-77(7,8)109-51-83-65)47-53-21-25-55(26-22-53)89-67-61(19-13-31-81-67)87(73(89)99)49-58(92)18-15-36-102-43-44-104-38-29-57(91)17-11-12-35-101-41-42-103-37-16-33-79-63(93)30-39-105-45-46-106-40-34-80-64(94)50-88-62-20-14-32-82-68(62)90(74(88)100)56-27-23-54(24-28-56)48-60(72(98)108-76(4,5)6)86-70(96)66-78(9,10)110-52-84-66/h13-14,19-28,31-32,59-60,65-66,83-84H,11-12,15-18,29-30,33-52H2,1-10H3,(H,79,93)(H,80,94)(H,85,95)(H,86,96)/t59-,60-,65+,66+/m0/s1
InChIKeyOOAJUIBRNXEMGW-YAIZQDCRSA-N
MW1567.94 g/mol
LogP5.60
Rot. Bonds47

About tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate

tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (PubChem CID 58091046) has the molecular formula C78H110N12O18S2 and a molecular weight of 1567.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
PubChem CID58091046
Molecular FormulaC78H110N12O18S2
Molecular Weight1567.94 g/mol
Exact Mass1566.75
IUPAC Nametert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)n(CC(=O)CCCOCCOCCC(=O)CCCCOCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1)NC(=O)[C@H]1NCSC1(C)C
InChIInChI=1S/C78H110N12O18S2/c1-75(2,3)107-71(97)59(85-69(95)65-77(7,8)109-51-83-65)47-53-21-25-55(26-22-53)89-67-61(19-13-31-81-67)87(73(89)99)49-58(92)18-15-36-102-43-44-104-38-29-57(91)17-11-12-35-101-41-42-103-37-16-33-79-63(93)30-39-105-45-46-106-40-34-80-64(94)50-88-62-20-14-32-82-68(62)90(74(88)100)56-27-23-54(24-28-56)48-60(72(98)108-76(4,5)6)86-70(96)66-78(9,10)110-52-84-66/h13-14,19-28,31-32,59-60,65-66,83-84H,11-12,15-18,29-30,33-52H2,1-10H3,(H,79,93)(H,80,94)(H,85,95)(H,86,96)/t59-,60-,65+,66+/m0/s1
InChIKeyOOAJUIBRNXEMGW-YAIZQDCRSA-N
XLogP5.60
TPSA362.22 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds47
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001567.94
LogP ≤ 55.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (CID 58091046) is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)n(CC(=O)CCCOCCOCCC(=O)CCCCOCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1)NC(=O)[C@H]1NCSC1(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?
The InChIKey is OOAJUIBRNXEMGW-YAIZQDCRSA-N. The full InChI is InChI=1S/C78H110N12O18S2/c1-75(2,3)107-71(97)59(85-69(95)65-77(7,8)109-51-83-65)47-53-21-25-55(26-22-53)89-67-61(19-13-31-81-67)87(73(89)99)49-58(92)18-15-36-102-43-44-104-38-29-57(91)17-11-12-35-101-41-42-103-37-16-33-79-63(93)30-39-105-45-46-106-40-34-80-64(94)50-88-62-20-14-32-82-68(62)90(74(88)100)56-27-23-54(24-28-56)48-60(72(98)108-76(4,5)6)86-70(96)66-78(9,10)110-52-84-66/h13-14,19-28,31-32,59-60,65-66,83-84H,11-12,15-18,29-30,33-52H2,1-10H3,(H,79,93)(H,80,94)(H,85,95)(H,86,96)/t59-,60-,65+,66+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?
tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate has a molecular weight of 1567.94 g/mol, XLogP of 5.60, 47 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[5-[2-[7-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is sourced from PubChem (CID 58091046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).