N-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide

C38H52N6O4 — CID 515896

IUPACN-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C38H52N6O4/c1-24(2)34(42-35(46)31-21-39-28-17-11-12-18-29(28)40-31)37(48)41-30(19-25-13-7-6-8-14-25)33(45)23-44-22-27-16-10-9-15-26(27)20-32(44)36(47)43-38(3,4)5/h6-8,11-14,17-18,21,24,26-27,30,32-34,45H,9-10,15-16,19-20,22-23H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t26-,27+,30-,32-,33+,34-/m0/s1
InChIKeyCOYUFXKETXXNHC-RTNFZYQOSA-N
MW656.87 g/mol
LogP4.27
Rot. Bonds11

About N-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide

N-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide (PubChem CID 515896) has the molecular formula C38H52N6O4 and a molecular weight of 656.87 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide
PubChem CID515896
Molecular FormulaC38H52N6O4
Molecular Weight656.87 g/mol
Exact Mass656.41
IUPAC NameN-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C38H52N6O4/c1-24(2)34(42-35(46)31-21-39-28-17-11-12-18-29(28)40-31)37(48)41-30(19-25-13-7-6-8-14-25)33(45)23-44-22-27-16-10-9-15-26(27)20-32(44)36(47)43-38(3,4)5/h6-8,11-14,17-18,21,24,26-27,30,32-34,45H,9-10,15-16,19-20,22-23H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t26-,27+,30-,32-,33+,34-/m0/s1
InChIKeyCOYUFXKETXXNHC-RTNFZYQOSA-N
XLogP4.27
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.87
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide (CID 515896) is N-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide is CC(C)[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of N-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide?
The InChIKey is COYUFXKETXXNHC-RTNFZYQOSA-N. The full InChI is InChI=1S/C38H52N6O4/c1-24(2)34(42-35(46)31-21-39-28-17-11-12-18-29(28)40-31)37(48)41-30(19-25-13-7-6-8-14-25)33(45)23-44-22-27-16-10-9-15-26(27)20-32(44)36(47)43-38(3,4)5/h6-8,11-14,17-18,21,24,26-27,30,32-34,45H,9-10,15-16,19-20,22-23H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t26-,27+,30-,32-,33+,34-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide?
N-[(2S)-1-[[(2S,3R)-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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 656.87 g/mol, XLogP of 4.27, 11 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-[(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]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 515896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).