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

C39H49N7O5 — CID 503212

IUPACN-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyrimidin-2-yloxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](Oc2ncccn2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C39H49N7O5/c1-25(2)34(44-35(48)30-17-16-27-14-9-10-15-29(27)42-30)37(50)43-31(22-26-12-7-6-8-13-26)33(47)24-46-21-18-28(51-38-40-19-11-20-41-38)23-32(46)36(49)45-39(3,4)5/h6-17,19-20,25,28,31-34,47H,18,21-24H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t28-,31+,32+,33-,34+/m1/s1
InChIKeyWVGRHWRWTNESQC-ZVGDERKOSA-N
MW695.87 g/mol
LogP3.69
Rot. Bonds13

About N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyrimidin-2-yloxypiperidin-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-pyrimidin-2-yloxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 503212) has the molecular formula C39H49N7O5 and a molecular weight of 695.87 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyrimidin-2-yloxypiperidin-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-pyrimidin-2-yloxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
PubChem CID503212
Molecular FormulaC39H49N7O5
Molecular Weight695.87 g/mol
Exact Mass695.38
IUPAC NameN-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyrimidin-2-yloxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](Oc2ncccn2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C39H49N7O5/c1-25(2)34(44-35(48)30-17-16-27-14-9-10-15-29(27)42-30)37(50)43-31(22-26-12-7-6-8-13-26)33(47)24-46-21-18-28(51-38-40-19-11-20-41-38)23-32(46)36(49)45-39(3,4)5/h6-17,19-20,25,28,31-34,47H,18,21-24H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t28-,31+,32+,33-,34+/m1/s1
InChIKeyWVGRHWRWTNESQC-ZVGDERKOSA-N
XLogP3.69
TPSA158.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.87
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyrimidin-2-yloxypiperidin-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-pyrimidin-2-yloxypiperidin-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-pyrimidin-2-yloxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 503212) is N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyrimidin-2-yloxypiperidin-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-pyrimidin-2-yloxypiperidin-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-pyrimidin-2-yloxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](Oc2ncccn2)C[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyrimidin-2-yloxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The InChIKey is WVGRHWRWTNESQC-ZVGDERKOSA-N. The full InChI is InChI=1S/C39H49N7O5/c1-25(2)34(44-35(48)30-17-16-27-14-9-10-15-29(27)42-30)37(50)43-31(22-26-12-7-6-8-13-26)33(47)24-46-21-18-28(51-38-40-19-11-20-41-38)23-32(46)36(49)45-39(3,4)5/h6-17,19-20,25,28,31-34,47H,18,21-24H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t28-,31+,32+,33-,34+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyrimidin-2-yloxypiperidin-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-pyrimidin-2-yloxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 695.87 g/mol, XLogP of 3.69, 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-pyrimidin-2-yloxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 503212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).