tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate

C74H104N14O18S2 — CID 58011181

About tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-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-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (PubChem CID 58011181) has the molecular formula C74H104N14O18S2 and a molecular weight of 1541.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
• PubChem CID: 58011181
• Molecular Formula: C74H104N14O18S2
• Molecular Weight: 1541.86 g/mol
• Exact Mass: 1540.71
• IUPAC Name: tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCCCNC(=O)CCOCCOCC(=O)Nn3c(=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
• InChI: InChI=1S/C74H104N14O18S2/c1-71(2,3)105-67(95)53(82-65(93)61-73(7,8)107-47-80-61)43-49-17-21-51(22-18-49)86-63-55(15-11-27-78-63)85(69(86)97)45-59(91)77-31-36-103-40-39-101-34-25-57(89)75-29-13-32-99-37-38-100-33-14-30-76-58(90)26-35-102-41-42-104-46-60(92)84-88-56-16-12-28-79-64(56)87(70(88)98)52-23-19-50(20-24-52)44-54(68(96)106-72(4,5)6)83-66(94)62-74(9,10)108-48-81-62/h11-12,15-24,27-28,53-54,61-62,80-81H,13-14,25-26,29-48H2,1-10H3,(H,75,89)(H,76,90)(H,77,91)(H,82,93)(H,83,94)(H,84,92)/t53-,54-,61+,62+/m0/s1
• InChIKey: AGLSDFYBKICDJY-UNFOPTSASA-N
• XLogP: 3.09
• TPSA: 386.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 43
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1541.86
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

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-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-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-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (CID 58011181) is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-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-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-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-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCCCNC(=O)CCOCCOCC(=O)Nn3c(=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-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?

The InChIKey is AGLSDFYBKICDJY-UNFOPTSASA-N. The full InChI is InChI=1S/C74H104N14O18S2/c1-71(2,3)105-67(95)53(82-65(93)61-73(7,8)107-47-80-61)43-49-17-21-51(22-18-49)86-63-55(15-11-27-78-63)85(69(86)97)45-59(91)77-31-36-103-40-39-101-34-25-57(89)75-29-13-32-99-37-38-100-33-14-30-76-58(90)26-35-102-41-42-104-46-60(92)84-88-56-16-12-28-79-64(56)87(70(88)98)52-23-19-50(20-24-52)44-54(68(96)106-72(4,5)6)83-66(94)62-74(9,10)108-48-81-62/h11-12,15-24,27-28,53-54,61-62,80-81H,13-14,25-26,29-48H2,1-10H3,(H,75,89)(H,76,90)(H,77,91)(H,82,93)(H,83,94)(H,84,92)/t53-,54-,61+,62+/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-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-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-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate has a molecular weight of 1541.86 g/mol, XLogP of 3.09, 43 rotatable bonds, 8 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-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is sourced from PubChem (CID 58011181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).