[(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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

C48H68N8O7 — CID 171358535

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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

[(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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 171358535) has the molecular formula C48H68N8O7 and a molecular weight of 869.12 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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.

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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
• PubChem CID: 171358535
• Molecular Formula: C48H68N8O7
• Molecular Weight: 869.12 g/mol
• Exact Mass: 868.52
• 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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C(=O)O[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
• InChI: InChI=1S/C48H68N8O7/c1-28(2)41(50)46(61)54-42(29(3)4)47(62)63-39(27-56-26-33-19-12-11-18-32(33)24-38(56)45(60)55-48(5,6)7)36(23-30-15-9-8-10-16-30)52-44(59)37(25-40(49)57)53-43(58)35-22-21-31-17-13-14-20-34(31)51-35/h8-10,13-17,20-22,28-29,32-33,36-39,41-42H,11-12,18-19,23-27,50H2,1-7H3,(H2,49,57)(H,52,59)(H,53,58)(H,54,61)(H,55,60)/t32-,33+,36-,37-,38-,39+,41-,42+/m0/s1
• InChIKey: BXQJTZQKTAXTSG-PVAZKKOPSA-N
• XLogP: 3.77
• TPSA: 227.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.12
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (CID 171358535) 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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.

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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is CC(C)[C@H](N)C(=O)N[C@@H](C(=O)O[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C.

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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

The InChIKey is BXQJTZQKTAXTSG-PVAZKKOPSA-N. The full InChI is InChI=1S/C48H68N8O7/c1-28(2)41(50)46(61)54-42(29(3)4)47(62)63-39(27-56-26-33-19-12-11-18-32(33)24-38(56)45(60)55-48(5,6)7)36(23-30-15-9-8-10-16-30)52-44(59)37(25-40(49)57)53-43(58)35-22-21-31-17-13-14-20-34(31)51-35/h8-10,13-17,20-22,28-29,32-33,36-39,41-42H,11-12,18-19,23-27,50H2,1-7H3,(H2,49,57)(H,52,59)(H,53,58)(H,54,61)(H,55,60)/t32-,33+,36-,37-,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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

[(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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 869.12 g/mol, XLogP of 3.77, 18 rotatable bonds, 6 hydrogen bond donors, and 10 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] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 171358535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).