(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C46H57N7O8S — CID 155583544

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cnc(Nc2ccc3cnccc3c2)cc1OCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C46H57N7O8S/c1-29-24-48-40(51-36-12-11-35-25-47-14-13-34(35)21-36)23-39(29)61-20-19-59-16-15-58-17-18-60-27-41(55)52-43(46(4,5)6)45(57)53-26-37(54)22-38(53)44(56)50-30(2)32-7-9-33(10-8-32)42-31(3)49-28-62-42/h7-14,21,23-25,28,30,37-38,43,54H,15-20,22,26-27H2,1-6H3,(H,48,51)(H,50,56)(H,52,55)/t30-,37+,38-,43+/m0/s1
InChIKeyPGRGTQHBTUZSKF-QNWXLHBWSA-N
MW868.07 g/mol
LogP5.91
Rot. Bonds20

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 155583544) has the molecular formula C46H57N7O8S and a molecular weight of 868.07 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID155583544
Molecular FormulaC46H57N7O8S
Molecular Weight868.07 g/mol
Exact Mass867.40
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cnc(Nc2ccc3cnccc3c2)cc1OCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C46H57N7O8S/c1-29-24-48-40(51-36-12-11-35-25-47-14-13-34(35)21-36)23-39(29)61-20-19-59-16-15-58-17-18-60-27-41(55)52-43(46(4,5)6)45(57)53-26-37(54)22-38(53)44(56)50-30(2)32-7-9-33(10-8-32)42-31(3)49-28-62-42/h7-14,21,23-25,28,30,37-38,43,54H,15-20,22,26-27H2,1-6H3,(H,48,51)(H,50,56)(H,52,55)/t30-,37+,38-,43+/m0/s1
InChIKeyPGRGTQHBTUZSKF-QNWXLHBWSA-N
XLogP5.91
TPSA186.36 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.07
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 155583544) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1cnc(Nc2ccc3cnccc3c2)cc1OCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is PGRGTQHBTUZSKF-QNWXLHBWSA-N. The full InChI is InChI=1S/C46H57N7O8S/c1-29-24-48-40(51-36-12-11-35-25-47-14-13-34(35)21-36)23-39(29)61-20-19-59-16-15-58-17-18-60-27-41(55)52-43(46(4,5)6)45(57)53-26-37(54)22-38(53)44(56)50-30(2)32-7-9-33(10-8-32)42-31(3)49-28-62-42/h7-14,21,23-25,28,30,37-38,43,54H,15-20,22,26-27H2,1-6H3,(H,48,51)(H,50,56)(H,52,55)/t30-,37+,38-,43+/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 868.07 g/mol, XLogP of 5.91, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155583544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).