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

C40H51N7O5 — CID 503214

IUPACN-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCc1ccnc(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)n1
InChIInChI=1S/C40H51N7O5/c1-25(2)35(45-36(49)31-17-16-28-14-10-11-15-30(28)43-31)38(51)44-32(22-27-12-8-7-9-13-27)34(48)24-47-21-19-29(52-39-41-20-18-26(3)42-39)23-33(47)37(50)46-40(4,5)6/h7-18,20,25,29,32-35,48H,19,21-24H2,1-6H3,(H,44,51)(H,45,49)(H,46,50)/t29-,32+,33+,34-,35+/m1/s1
InChIKeyYFGTYVCGVKCYCE-PPVUWPOVSA-N
MW709.89 g/mol
LogP4.00
Rot. Bonds13

About N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-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-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 503214) has the molecular formula C40H51N7O5 and a molecular weight of 709.89 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-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-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
PubChem CID503214
Molecular FormulaC40H51N7O5
Molecular Weight709.89 g/mol
Exact Mass709.40
IUPAC NameN-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCc1ccnc(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)n1
InChIInChI=1S/C40H51N7O5/c1-25(2)35(45-36(49)31-17-16-28-14-10-11-15-30(28)43-31)38(51)44-32(22-27-12-8-7-9-13-27)34(48)24-47-21-19-29(52-39-41-20-18-26(3)42-39)23-33(47)37(50)46-40(4,5)6/h7-18,20,25,29,32-35,48H,19,21-24H2,1-6H3,(H,44,51)(H,45,49)(H,46,50)/t29-,32+,33+,34-,35+/m1/s1
InChIKeyYFGTYVCGVKCYCE-PPVUWPOVSA-N
XLogP4.00
TPSA158.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.89
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-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-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 503214) is N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-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-(4-methylpyrimidin-2-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-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is Cc1ccnc(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)n1.
What is the InChIKey of N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The InChIKey is YFGTYVCGVKCYCE-PPVUWPOVSA-N. The full InChI is InChI=1S/C40H51N7O5/c1-25(2)35(45-36(49)31-17-16-28-14-10-11-15-30(28)43-31)38(51)44-32(22-27-12-8-7-9-13-27)34(48)24-47-21-19-29(52-39-41-20-18-26(3)42-39)23-33(47)37(50)46-40(4,5)6/h7-18,20,25,29,32-35,48H,19,21-24H2,1-6H3,(H,44,51)(H,45,49)(H,46,50)/t29-,32+,33+,34-,35+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-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-(4-methylpyrimidin-2-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 709.89 g/mol, XLogP of 4.00, 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-(4-methylpyrimidin-2-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 503214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).