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

C42H54N6O4S — CID 70092160

IUPACN-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
SMILESCC(C)(C)NC(=O)C1C[C@H](SCc2cccnc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(C(=O)c1ccc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C42H54N6O4S/c1-41(2,3)46-39(51)36-24-32(53-28-30-15-12-21-43-25-30)20-22-47(36)26-37(49)35(23-29-13-8-7-9-14-29)45-38(50)27-48(42(4,5)6)40(52)34-19-18-31-16-10-11-17-33(31)44-34/h7-19,21,25,32,35-37,49H,20,22-24,26-28H2,1-6H3,(H,45,50)(H,46,51)/t32-,35+,36?,37-/m1/s1
InChIKeyRDKZEZGUOKAXIL-KRRGQNOVSA-N
MW739.00 g/mol
LogP5.64
Rot. Bonds13

About 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

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 (PubChem CID 70092160) has the molecular formula C42H54N6O4S and a molecular weight of 739.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID70092160
Molecular FormulaC42H54N6O4S
Molecular Weight739.00 g/mol
Exact Mass738.39
IUPAC NameN-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
SMILESCC(C)(C)NC(=O)C1C[C@H](SCc2cccnc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(C(=O)c1ccc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C42H54N6O4S/c1-41(2,3)46-39(51)36-24-32(53-28-30-15-12-21-43-25-30)20-22-47(36)26-37(49)35(23-29-13-8-7-9-14-29)45-38(50)27-48(42(4,5)6)40(52)34-19-18-31-16-10-11-17-33(31)44-34/h7-19,21,25,32,35-37,49H,20,22-24,26-28H2,1-6H3,(H,45,50)(H,46,51)/t32-,35+,36?,37-/m1/s1
InChIKeyRDKZEZGUOKAXIL-KRRGQNOVSA-N
XLogP5.64
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.00
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[(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
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)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide
CID 10743005
(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-[(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
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
CID 59986384
CID 59986384
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NC(=O)C1C[C@H](SCc2cccnc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(C(=O)c1ccc2ccccc2n1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is RDKZEZGUOKAXIL-KRRGQNOVSA-N. The full InChI is InChI=1S/C42H54N6O4S/c1-41(2,3)46-39(51)36-24-32(53-28-30-15-12-21-43-25-30)20-22-47(36)26-37(49)35(23-29-13-8-7-9-14-29)45-38(50)27-48(42(4,5)6)40(52)34-19-18-31-16-10-11-17-33(31)44-34/h7-19,21,25,32,35-37,49H,20,22-24,26-28H2,1-6H3,(H,45,50)(H,46,51)/t32-,35+,36?,37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 739.00 g/mol, XLogP of 5.64, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70092160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).