2-[(2S,3R)-4-[(3S)-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

C38H50N6O5 — CID 155742614

About 2-[(2S,3R)-4-[(3S)-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

2-[(2S,3R)-4-[(3S)-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 (PubChem CID 155742614) has the molecular formula C38H50N6O5 and a molecular weight of 670.86 g/mol. Its IUPAC name is 2-[(2S,3R)-4-[(3S)-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.

Molecular Properties

• Compound Name: 2-[(2S,3R)-4-[(3S)-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
• PubChem CID: 155742614
• Molecular Formula: C38H50N6O5
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.38
• IUPAC Name: 2-[(2S,3R)-4-[(3S)-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
• SMILES: CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@H](O)[C@@H](Cc1ccccc1)C(CC(N)=O)(NC(=O)c1ccc2ccccc2n1)C(N)=O
• InChI: InChI=1S/C38H50N6O5/c1-37(2,3)42-35(48)31-20-26-14-7-8-15-27(26)22-44(31)23-32(45)28(19-24-11-5-4-6-12-24)38(36(40)49,21-33(39)46)43-34(47)30-18-17-25-13-9-10-16-29(25)41-30/h4-6,9-13,16-18,26-28,31-32,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H2,40,49)(H,42,48)(H,43,47)/t26?,27?,28-,31+,32+,38?/m1/s1
• InChIKey: GHLRFKZEGPDRHO-CTZYFALBSA-N
• XLogP: 3.08
• TPSA: 180.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-4-[(3S)-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?

The IUPAC name of 2-[(2S,3R)-4-[(3S)-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 155742614) is 2-[(2S,3R)-4-[(3S)-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.

What is the SMILES notation for 2-[(2S,3R)-4-[(3S)-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?

The canonical SMILES for 2-[(2S,3R)-4-[(3S)-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 is CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@H](O)[C@@H](Cc1ccccc1)C(CC(N)=O)(NC(=O)c1ccc2ccccc2n1)C(N)=O.

What is the InChIKey of 2-[(2S,3R)-4-[(3S)-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?

The InChIKey is GHLRFKZEGPDRHO-CTZYFALBSA-N. The full InChI is InChI=1S/C38H50N6O5/c1-37(2,3)42-35(48)31-20-26-14-7-8-15-27(26)22-44(31)23-32(45)28(19-24-11-5-4-6-12-24)38(36(40)49,21-33(39)46)43-34(47)30-18-17-25-13-9-10-16-29(25)41-30/h4-6,9-13,16-18,26-28,31-32,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H2,40,49)(H,42,48)(H,43,47)/t26?,27?,28-,31+,32+,38?/m1/s1.

What are the key properties of 2-[(2S,3R)-4-[(3S)-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?

2-[(2S,3R)-4-[(3S)-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 has a molecular weight of 670.86 g/mol, XLogP of 3.08, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-4-[(3S)-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 is sourced from PubChem (CID 155742614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).