[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate

C48H55N7O6 — CID 70090850

IUPAC[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](OC(=O)c1cc2ccccc2cn1)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C48H55N7O6/c1-48(2,3)54-46(59)41-25-33-17-8-10-19-35(33)28-55(41)29-42(61-47(60)40-24-32-16-7-9-18-34(32)27-50-40)38(23-30-13-5-4-6-14-30)52-45(58)39(26-43(49)56)53-44(57)37-22-21-31-15-11-12-20-36(31)51-37/h4-7,9,11-16,18,20-22,24,27,33,35,38-39,41-42H,8,10,17,19,23,25-26,28-29H2,1-3H3,(H2,49,56)(H,52,58)(H,53,57)(H,54,59)/t33-,35+,38-,39-,41-,42+/m0/s1
InChIKeyUTCAIHLVSMHZKK-GSNCPGIMSA-N
MW826.01 g/mol
LogP5.51
Rot. Bonds14

About [(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate

[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate (PubChem CID 70090850) has the molecular formula C48H55N7O6 and a molecular weight of 826.01 g/mol. Its IUPAC name is [(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate
PubChem CID70090850
Molecular FormulaC48H55N7O6
Molecular Weight826.01 g/mol
Exact Mass825.42
IUPAC Name[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](OC(=O)c1cc2ccccc2cn1)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C48H55N7O6/c1-48(2,3)54-46(59)41-25-33-17-8-10-19-35(33)28-55(41)29-42(61-47(60)40-24-32-16-7-9-18-34(32)27-50-40)38(23-30-13-5-4-6-14-30)52-45(58)39(26-43(49)56)53-44(57)37-22-21-31-15-11-12-20-36(31)51-37/h4-7,9,11-16,18,20-22,24,27,33,35,38-39,41-42H,8,10,17,19,23,25-26,28-29H2,1-3H3,(H2,49,56)(H,52,58)(H,53,57)(H,54,59)/t33-,35+,38-,39-,41-,42+/m0/s1
InChIKeyUTCAIHLVSMHZKK-GSNCPGIMSA-N
XLogP5.51
TPSA185.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.01
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate?
The IUPAC name of [(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate (CID 70090850) is [(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate.
What is the SMILES notation for [(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate?
The canonical SMILES for [(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](OC(=O)c1cc2ccccc2cn1)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of [(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate?
The InChIKey is UTCAIHLVSMHZKK-GSNCPGIMSA-N. The full InChI is InChI=1S/C48H55N7O6/c1-48(2,3)54-46(59)41-25-33-17-8-10-19-35(33)28-55(41)29-42(61-47(60)40-24-32-16-7-9-18-34(32)27-50-40)38(23-30-13-5-4-6-14-30)52-45(58)39(26-43(49)56)53-44(57)37-22-21-31-15-11-12-20-36(31)51-37/h4-7,9,11-16,18,20-22,24,27,33,35,38-39,41-42H,8,10,17,19,23,25-26,28-29H2,1-3H3,(H2,49,56)(H,52,58)(H,53,57)(H,54,59)/t33-,35+,38-,39-,41-,42+/m0/s1.
What are the key properties of [(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate?
[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate has a molecular weight of 826.01 g/mol, XLogP of 5.51, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate is sourced from PubChem (CID 70090850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).