[(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] 1H-imidazole-5-carboxylate

C42H52N8O6 — CID 70092906

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] 1H-imidazole-5-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](OC(=O)c1cnc[nH]1)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C42H52N8O6/c1-42(2,3)49-40(54)35-20-28-14-7-8-15-29(28)23-50(35)24-36(56-41(55)34-22-44-25-45-34)32(19-26-11-5-4-6-12-26)47-39(53)33(21-37(43)51)48-38(52)31-18-17-27-13-9-10-16-30(27)46-31/h4-6,9-13,16-18,22,25,28-29,32-33,35-36H,7-8,14-15,19-21,23-24H2,1-3H3,(H2,43,51)(H,44,45)(H,47,53)(H,48,52)(H,49,54)/t28-,29+,32-,33-,35-,36+/m0/s1
InChIKeyDGDLDHJJLAVYMM-AQPSYKIVSA-N
MW764.93 g/mol
LogP3.68
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] 1H-imidazole-5-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] 1H-imidazole-5-carboxylate (PubChem CID 70092906) has the molecular formula C42H52N8O6 and a molecular weight of 764.93 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] 1H-imidazole-5-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] 1H-imidazole-5-carboxylate
PubChem CID70092906
Molecular FormulaC42H52N8O6
Molecular Weight764.93 g/mol
Exact Mass764.40
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] 1H-imidazole-5-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](OC(=O)c1cnc[nH]1)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C42H52N8O6/c1-42(2,3)49-40(54)35-20-28-14-7-8-15-29(28)23-50(35)24-36(56-41(55)34-22-44-25-45-34)32(19-26-11-5-4-6-12-26)47-39(53)33(21-37(43)51)48-38(52)31-18-17-27-13-9-10-16-30(27)46-31/h4-6,9-13,16-18,22,25,28-29,32-33,35-36H,7-8,14-15,19-21,23-24H2,1-3H3,(H2,43,51)(H,44,45)(H,47,53)(H,48,52)(H,49,54)/t28-,29+,32-,33-,35-,36+/m0/s1
InChIKeyDGDLDHJJLAVYMM-AQPSYKIVSA-N
XLogP3.68
TPSA201.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.93
LogP ≤ 53.68
H-Bond Donors ≤ 55
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] 1H-imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 1H-imidazole-5-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] 1H-imidazole-5-carboxylate (CID 70092906) 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] 1H-imidazole-5-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] 1H-imidazole-5-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] 1H-imidazole-5-carboxylate is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](OC(=O)c1cnc[nH]1)[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] 1H-imidazole-5-carboxylate?
The InChIKey is DGDLDHJJLAVYMM-AQPSYKIVSA-N. The full InChI is InChI=1S/C42H52N8O6/c1-42(2,3)49-40(54)35-20-28-14-7-8-15-29(28)23-50(35)24-36(56-41(55)34-22-44-25-45-34)32(19-26-11-5-4-6-12-26)47-39(53)33(21-37(43)51)48-38(52)31-18-17-27-13-9-10-16-30(27)46-31/h4-6,9-13,16-18,22,25,28-29,32-33,35-36H,7-8,14-15,19-21,23-24H2,1-3H3,(H2,43,51)(H,44,45)(H,47,53)(H,48,52)(H,49,54)/t28-,29+,32-,33-,35-,36+/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] 1H-imidazole-5-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] 1H-imidazole-5-carboxylate has a molecular weight of 764.93 g/mol, XLogP of 3.68, 14 rotatable bonds, 5 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] 1H-imidazole-5-carboxylate is sourced from PubChem (CID 70092906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).