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

C41H51N5O4S — CID 503185

IUPACN-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-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](Sc2ccccc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C41H51N5O4S/c1-27(2)37(44-38(48)33-21-20-29-16-12-13-19-32(29)42-33)40(50)43-34(24-28-14-8-6-9-15-28)36(47)26-46-23-22-31(51-30-17-10-7-11-18-30)25-35(46)39(49)45-41(3,4)5/h6-21,27,31,34-37,47H,22-26H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t31-,34+,35+,36-,37+/m1/s1
InChIKeyZDVRLYNGOYNMHT-SZNOJMITSA-N
MW709.96 g/mol
LogP5.62
Rot. Bonds13

About N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-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-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 503185) has the molecular formula C41H51N5O4S and a molecular weight of 709.96 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-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-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
PubChem CID503185
Molecular FormulaC41H51N5O4S
Molecular Weight709.96 g/mol
Exact Mass709.37
IUPAC NameN-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-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](Sc2ccccc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C41H51N5O4S/c1-27(2)37(44-38(48)33-21-20-29-16-12-13-19-32(29)42-33)40(50)43-34(24-28-14-8-6-9-15-28)36(47)26-46-23-22-31(51-30-17-10-7-11-18-30)25-35(46)39(49)45-41(3,4)5/h6-21,27,31,34-37,47H,22-26H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t31-,34+,35+,36-,37+/m1/s1
InChIKeyZDVRLYNGOYNMHT-SZNOJMITSA-N
XLogP5.62
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.96
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 139633056
N-[(2S)-1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 70091059
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide
CID 503189
N-[(2S)-1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 70091468
N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)-4-(4-fluorophenoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 70092011
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 503206
(2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 70091482
N-tert-butyl-N-[2-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide
CID 70092160
N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide
CID 21029466
(2R)-N-[(2S,3S)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 124587484
(2S)-N-[(2S,3R)-4-[(3S,4aR,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-amino-N'-(quinoline-2-carbonyl)butanediamide
CID 11050653
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;methanesulfonic acid
CID 131706744

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-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-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 503185) is N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-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-phenylsulfanylpiperidin-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-phenylsulfanylpiperidin-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](Sc2ccccc2)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-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The InChIKey is ZDVRLYNGOYNMHT-SZNOJMITSA-N. The full InChI is InChI=1S/C41H51N5O4S/c1-27(2)37(44-38(48)33-21-20-29-16-12-13-19-32(29)42-33)40(50)43-34(24-28-14-8-6-9-15-28)36(47)26-46-23-22-31(51-30-17-10-7-11-18-30)25-35(46)39(49)45-41(3,4)5/h6-21,27,31,34-37,47H,22-26H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t31-,34+,35+,36-,37+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-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-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 709.96 g/mol, XLogP of 5.62, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 503185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).