(2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide

C41H50N6O5S — CID 71592561

About (2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide

(2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 71592561) has the molecular formula C41H50N6O5S and a molecular weight of 738.96 g/mol. Its IUPAC name is (2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide
• PubChem CID: 71592561
• Molecular Formula: C41H50N6O5S
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.36
• IUPAC Name: (2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide
• SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)C(NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1ccc(-c2cccs2)cc1
• InChI: InChI=1S/C41H50N6O5S/c1-41(2,3)46-40(52)33-21-28-10-4-5-11-29(28)23-47(33)24-34(48)37(27-16-14-26(15-17-27)35-13-8-20-53-35)45-39(51)32(22-36(42)49)44-38(50)31-19-18-25-9-6-7-12-30(25)43-31/h6-9,12-20,28-29,32-34,37,48H,4-5,10-11,21-24H2,1-3H3,(H2,42,49)(H,44,50)(H,45,51)(H,46,52)/t28-,29+,32-,33-,34+,37?/m0/s1
• InChIKey: YVPSLBODSKTHLB-KUUDJXEVSA-N
• XLogP: 4.95
• TPSA: 166.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide?

The IUPAC name of (2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide (CID 71592561) is (2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide.

What is the SMILES notation for (2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide?

The canonical SMILES for (2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)C(NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1ccc(-c2cccs2)cc1.

What is the InChIKey of (2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide?

The InChIKey is YVPSLBODSKTHLB-KUUDJXEVSA-N. The full InChI is InChI=1S/C41H50N6O5S/c1-41(2,3)46-40(52)33-21-28-10-4-5-11-29(28)23-47(33)24-34(48)37(27-16-14-26(15-17-27)35-13-8-20-53-35)45-39(51)32(22-36(42)49)44-38(50)31-19-18-25-9-6-7-12-30(25)43-31/h6-9,12-20,28-29,32-34,37,48H,4-5,10-11,21-24H2,1-3H3,(H2,42,49)(H,44,50)(H,45,51)(H,46,52)/t28-,29+,32-,33-,34+,37?/m0/s1.

What are the key properties of (2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide?

(2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 738.96 g/mol, XLogP of 4.95, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(4-thiophen-2-ylphenyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 71592561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).