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

C45H62N8O12S2 — CID 58590032

IUPACtert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
SMILESCOCCOCCCNC(=O)CCOCCOCCNC(=O)Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)OC(C)(C)C)cc2)c2ncccc21
InChIInChI=1S/C45H62N8O12S2/c1-44(2,3)65-42(57)35(50-41(56)39-45(4,5)66-31-52(39)67(59,60)34-10-7-17-46-29-34)28-32-12-14-33(15-13-32)53-40-36(11-8-18-49-40)51(43(53)58)30-38(55)48-20-23-64-27-26-63-22-16-37(54)47-19-9-21-62-25-24-61-6/h7-8,10-15,17-18,29,35,39H,9,16,19-28,30-31H2,1-6H3,(H,47,54)(H,48,55)(H,50,56)/t35-,39+/m0/s1
InChIKeyFJBSATCMIPEWIN-RKGUSQQBSA-N
MW971.17 g/mol
LogP2.20
Rot. Bonds26

About tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)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-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (PubChem CID 58590032) has the molecular formula C45H62N8O12S2 and a molecular weight of 971.17 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
PubChem CID58590032
Molecular FormulaC45H62N8O12S2
Molecular Weight971.17 g/mol
Exact Mass970.39
IUPAC Nametert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
SMILESCOCCOCCCNC(=O)CCOCCOCCNC(=O)Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)OC(C)(C)C)cc2)c2ncccc21
InChIInChI=1S/C45H62N8O12S2/c1-44(2,3)65-42(57)35(50-41(56)39-45(4,5)66-31-52(39)67(59,60)34-10-7-17-46-29-34)28-32-12-14-33(15-13-32)53-40-36(11-8-18-49-40)51(43(53)58)30-38(55)48-20-23-64-27-26-63-22-16-37(54)47-19-9-21-62-25-24-61-6/h7-8,10-15,17-18,29,35,39H,9,16,19-28,30-31H2,1-6H3,(H,47,54)(H,48,55)(H,50,56)/t35-,39+/m0/s1
InChIKeyFJBSATCMIPEWIN-RKGUSQQBSA-N
XLogP2.20
TPSA240.61 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.17
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-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-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)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-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (CID 58590032) is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)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-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)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-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)OC(C)(C)C)cc2)c2ncccc21.
What is the InChIKey of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?
The InChIKey is FJBSATCMIPEWIN-RKGUSQQBSA-N. The full InChI is InChI=1S/C45H62N8O12S2/c1-44(2,3)65-42(57)35(50-41(56)39-45(4,5)66-31-52(39)67(59,60)34-10-7-17-46-29-34)28-32-12-14-33(15-13-32)53-40-36(11-8-18-49-40)51(43(53)58)30-38(55)48-20-23-64-27-26-63-22-16-37(54)47-19-9-21-62-25-24-61-6/h7-8,10-15,17-18,29,35,39H,9,16,19-28,30-31H2,1-6H3,(H,47,54)(H,48,55)(H,50,56)/t35-,39+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)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-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate has a molecular weight of 971.17 g/mol, XLogP of 2.20, 26 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is sourced from PubChem (CID 58590032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).