N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide

C41H53N7O5 — CID 503215

IUPACN-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCc1cc(O[C@@H]2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccc4ccccc4n3)C(C)C)[C@H](C(=O)NC(C)(C)C)C2)nc(C)n1
InChIInChI=1S/C41H53N7O5/c1-25(2)37(46-38(50)32-18-17-29-15-11-12-16-31(29)44-32)40(52)45-33(22-28-13-9-8-10-14-28)35(49)24-48-20-19-30(23-34(48)39(51)47-41(5,6)7)53-36-21-26(3)42-27(4)43-36/h8-18,21,25,30,33-35,37,49H,19-20,22-24H2,1-7H3,(H,45,52)(H,46,50)(H,47,51)/t30-,33+,34+,35-,37+/m1/s1
InChIKeyBRPKSOHFQLSMGF-CCRRNQKPSA-N
MW723.92 g/mol
LogP4.31
Rot. Bonds13

About N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide

N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 503215) has the molecular formula C41H53N7O5 and a molecular weight of 723.92 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
PubChem CID503215
Molecular FormulaC41H53N7O5
Molecular Weight723.92 g/mol
Exact Mass723.41
IUPAC NameN-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCc1cc(O[C@@H]2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccc4ccccc4n3)C(C)C)[C@H](C(=O)NC(C)(C)C)C2)nc(C)n1
InChIInChI=1S/C41H53N7O5/c1-25(2)37(46-38(50)32-18-17-29-15-11-12-16-31(29)44-32)40(52)45-33(22-28-13-9-8-10-14-28)35(49)24-48-20-19-30(23-34(48)39(51)47-41(5,6)7)53-36-21-26(3)42-27(4)43-36/h8-18,21,25,30,33-35,37,49H,19-20,22-24H2,1-7H3,(H,45,52)(H,46,50)(H,47,51)/t30-,33+,34+,35-,37+/m1/s1
InChIKeyBRPKSOHFQLSMGF-CCRRNQKPSA-N
XLogP4.31
TPSA158.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.92
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 503215) is N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is Cc1cc(O[C@@H]2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccc4ccccc4n3)C(C)C)[C@H](C(=O)NC(C)(C)C)C2)nc(C)n1.
What is the InChIKey of N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The InChIKey is BRPKSOHFQLSMGF-CCRRNQKPSA-N. The full InChI is InChI=1S/C41H53N7O5/c1-25(2)37(46-38(50)32-18-17-29-15-11-12-16-31(29)44-32)40(52)45-33(22-28-13-9-8-10-14-28)35(49)24-48-20-19-30(23-34(48)39(51)47-41(5,6)7)53-36-21-26(3)42-27(4)43-36/h8-18,21,25,30,33-35,37,49H,19-20,22-24H2,1-7H3,(H,45,52)(H,46,50)(H,47,51)/t30-,33+,34+,35-,37+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 723.92 g/mol, XLogP of 4.31, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 503215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).