(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C59H69N11O8S — CID 155410601

IUPAC(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NCCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
InChIInChI=1S/C59H69N11O8S/c1-37-51(79-36-65-37)40-13-11-39(12-14-40)32-64-56(74)48-31-44(71)33-69(48)57(75)52(58(2,3)4)68-50(73)35-78-29-27-76-26-28-77-34-49(72)62-25-21-38-8-5-9-41(30-38)46-19-20-47-55(66-46)70(54(67-47)45-10-6-24-63-53(45)60)43-17-15-42(16-18-43)59(61)22-7-23-59/h5-6,8-20,24,30,36,44,48,52,71H,7,21-23,25-29,31-35,61H2,1-4H3,(H2,60,63)(H,62,72)(H,64,74)(H,68,73)/t44-,48+,52-/m1/s1
InChIKeyDMHGIJBKTKDDLR-CPKYMOPRSA-N
MW1092.34 g/mol
LogP6.02
Rot. Bonds23

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155410601) has the molecular formula C59H69N11O8S and a molecular weight of 1092.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID155410601
Molecular FormulaC59H69N11O8S
Molecular Weight1092.34 g/mol
Exact Mass1091.51
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NCCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
InChIInChI=1S/C59H69N11O8S/c1-37-51(79-36-65-37)40-13-11-39(12-14-40)32-64-56(74)48-31-44(71)33-69(48)57(75)52(58(2,3)4)68-50(73)35-78-29-27-76-26-28-77-34-49(72)62-25-21-38-8-5-9-41(30-38)46-19-20-47-55(66-46)70(54(67-47)45-10-6-24-63-53(45)60)43-17-15-42(16-18-43)59(61)22-7-23-59/h5-6,8-20,24,30,36,44,48,52,71H,7,21-23,25-29,31-35,61H2,1-4H3,(H2,60,63)(H,62,72)(H,64,74)(H,68,73)/t44-,48+,52-/m1/s1
InChIKeyDMHGIJBKTKDDLR-CPKYMOPRSA-N
XLogP6.02
TPSA264.06 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001092.34
LogP ≤ 56.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155410601) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NCCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DMHGIJBKTKDDLR-CPKYMOPRSA-N. The full InChI is InChI=1S/C59H69N11O8S/c1-37-51(79-36-65-37)40-13-11-39(12-14-40)32-64-56(74)48-31-44(71)33-69(48)57(75)52(58(2,3)4)68-50(73)35-78-29-27-76-26-28-77-34-49(72)62-25-21-38-8-5-9-41(30-38)46-19-20-47-55(66-46)70(54(67-47)45-10-6-24-63-53(45)60)43-17-15-42(16-18-43)59(61)22-7-23-59/h5-6,8-20,24,30,36,44,48,52,71H,7,21-23,25-29,31-35,61H2,1-4H3,(H2,60,63)(H,62,72)(H,64,74)(H,68,73)/t44-,48+,52-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1092.34 g/mol, XLogP of 6.02, 23 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155410601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).