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

C43H58N8O10S2 — CID 58590033

IUPACtert-butyl (2S)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
SMILESCCCCNC(=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/C43H58N8O10S2/c1-7-8-19-45-35(52)17-22-59-24-25-60-23-21-46-36(53)28-49-34-12-10-20-47-38(34)51(41(49)56)31-15-13-30(14-16-31)26-33(40(55)61-42(2,3)4)48-39(54)37-43(5,6)62-29-50(37)63(57,58)32-11-9-18-44-27-32/h9-16,18,20,27,33,37H,7-8,17,19,21-26,28-29H2,1-6H3,(H,45,52)(H,46,53)(H,48,54)/t33-,37+/m0/s1
InChIKeyIIOLWNTUMWSXKS-DYKQPOOOSA-N
MW911.12 g/mol
LogP2.95
Rot. Bonds22

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

tert-butyl (2S)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate (PubChem CID 58590033) has the molecular formula C43H58N8O10S2 and a molecular weight of 911.12 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
PubChem CID58590033
Molecular FormulaC43H58N8O10S2
Molecular Weight911.12 g/mol
Exact Mass910.37
IUPAC Nametert-butyl (2S)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
SMILESCCCCNC(=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/C43H58N8O10S2/c1-7-8-19-45-35(52)17-22-59-24-25-60-23-21-46-36(53)28-49-34-12-10-20-47-38(34)51(41(49)56)31-15-13-30(14-16-31)26-33(40(55)61-42(2,3)4)48-39(54)37-43(5,6)62-29-50(37)63(57,58)32-11-9-18-44-27-32/h9-16,18,20,27,33,37H,7-8,17,19,21-26,28-29H2,1-6H3,(H,45,52)(H,46,53)(H,48,54)/t33-,37+/m0/s1
InChIKeyIIOLWNTUMWSXKS-DYKQPOOOSA-N
XLogP2.95
TPSA222.15 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.12
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate (CID 58590033) is tert-butyl (2S)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate is CCCCNC(=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)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate?
The InChIKey is IIOLWNTUMWSXKS-DYKQPOOOSA-N. The full InChI is InChI=1S/C43H58N8O10S2/c1-7-8-19-45-35(52)17-22-59-24-25-60-23-21-46-36(53)28-49-34-12-10-20-47-38(34)51(41(49)56)31-15-13-30(14-16-31)26-33(40(55)61-42(2,3)4)48-39(54)37-43(5,6)62-29-50(37)63(57,58)32-11-9-18-44-27-32/h9-16,18,20,27,33,37H,7-8,17,19,21-26,28-29H2,1-6H3,(H,45,52)(H,46,53)(H,48,54)/t33-,37+/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate?
tert-butyl (2S)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate has a molecular weight of 911.12 g/mol, XLogP of 2.95, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-[1-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 58590033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).