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

C43H52N6O7 — CID 70090488

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

(2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid (PubChem CID 70090488) has the molecular formula C43H52N6O7 and a molecular weight of 764.92 g/mol. Its IUPAC name is (2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid
• PubChem CID: 70090488
• Molecular Formula: C43H52N6O7
• Molecular Weight: 764.92 g/mol
• Exact Mass: 764.39
• IUPAC Name: (2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid
• SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@](C(=O)O)(c1ccco1)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
• InChI: InChI=1S/C43H52N6O7/c1-42(2,3)48-40(53)34-23-29-15-7-8-16-30(29)25-49(34)26-43(41(54)55,36-18-11-21-56-36)35(22-27-12-5-4-6-13-27)47-39(52)33(24-37(44)50)46-38(51)32-20-19-28-14-9-10-17-31(28)45-32/h4-6,9-14,17-21,29-30,33-35H,7-8,15-16,22-26H2,1-3H3,(H2,44,50)(H,46,51)(H,47,52)(H,48,53)(H,54,55)/t29-,30+,33-,34-,35-,43+/m0/s1
• InChIKey: VZOOAJIBHQYDQK-MWSJHMJQSA-N
• XLogP: 4.35
• TPSA: 196.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid?

The IUPAC name of (2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid (CID 70090488) is (2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid.

What is the SMILES notation for (2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid?

The canonical SMILES for (2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@](C(=O)O)(c1ccco1)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.

What is the InChIKey of (2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid?

The InChIKey is VZOOAJIBHQYDQK-MWSJHMJQSA-N. The full InChI is InChI=1S/C43H52N6O7/c1-42(2,3)48-40(53)34-23-29-15-7-8-16-30(29)25-49(34)26-43(41(54)55,36-18-11-21-56-36)35(22-27-12-5-4-6-13-27)47-39(52)33(24-37(44)50)46-38(51)32-20-19-28-14-9-10-17-31(28)45-32/h4-6,9-14,17-21,29-30,33-35H,7-8,15-16,22-26H2,1-3H3,(H2,44,50)(H,46,51)(H,47,52)(H,48,53)(H,54,55)/t29-,30+,33-,34-,35-,43+/m0/s1.

What are the key properties of (2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid?

(2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid has a molecular weight of 764.92 g/mol, XLogP of 4.35, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid is sourced from PubChem (CID 70090488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).