N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide

C39H52N6O5 — CID 515897

IUPACN-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)[C@H]1CCOC1
InChIInChI=1S/C39H52N6O5/c1-39(2,3)44-37(48)33-20-26-13-7-8-14-27(26)22-45(33)23-34(46)31(19-25-11-5-4-6-12-25)42-38(49)35(28-17-18-50-24-28)43-36(47)32-21-40-29-15-9-10-16-30(29)41-32/h4-6,9-12,15-16,21,26-28,31,33-35,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t26-,27+,28-,31-,33-,34+,35-/m0/s1
InChIKeyMGUCDSPLDUZWFB-XXPPFYJHSA-N
MW684.88 g/mol
LogP3.65
Rot. Bonds11

About N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide

N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide (PubChem CID 515897) has the molecular formula C39H52N6O5 and a molecular weight of 684.88 g/mol. Its IUPAC name is N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide
PubChem CID515897
Molecular FormulaC39H52N6O5
Molecular Weight684.88 g/mol
Exact Mass684.40
IUPAC NameN-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)[C@H]1CCOC1
InChIInChI=1S/C39H52N6O5/c1-39(2,3)44-37(48)33-20-26-13-7-8-14-27(26)22-45(33)23-34(46)31(19-25-11-5-4-6-12-25)42-38(49)35(28-17-18-50-24-28)43-36(47)32-21-40-29-15-9-10-16-30(29)41-32/h4-6,9-12,15-16,21,26-28,31,33-35,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t26-,27+,28-,31-,33-,34+,35-/m0/s1
InChIKeyMGUCDSPLDUZWFB-XXPPFYJHSA-N
XLogP3.65
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.88
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide (CID 515897) is N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)[C@H]1CCOC1.
What is the InChIKey of N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide?
The InChIKey is MGUCDSPLDUZWFB-XXPPFYJHSA-N. The full InChI is InChI=1S/C39H52N6O5/c1-39(2,3)44-37(48)33-20-26-13-7-8-14-27(26)22-45(33)23-34(46)31(19-25-11-5-4-6-12-25)42-38(49)35(28-17-18-50-24-28)43-36(47)32-21-40-29-15-9-10-16-30(29)41-32/h4-6,9-12,15-16,21,26-28,31,33-35,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t26-,27+,28-,31-,33-,34+,35-/m0/s1.
What are the key properties of N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide?
N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide has a molecular weight of 684.88 g/mol, XLogP of 3.65, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 515897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).