ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate

C34H54N4O6 — CID 142142542

About ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate

ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate (PubChem CID 142142542) has the molecular formula C34H54N4O6 and a molecular weight of 614.83 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate
• PubChem CID: 142142542
• Molecular Formula: C34H54N4O6
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.40
• IUPAC Name: ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate
• SMILES: CCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(C)CC(C)=O
• InChI: InChI=1S/C34H54N4O6/c1-7-44-33(43)36-30(22(2)17-23(3)39)32(42)35-27(18-24-13-9-8-10-14-24)29(40)21-38-20-26-16-12-11-15-25(26)19-28(38)31(41)37-34(4,5)6/h8-10,13-14,22,25-30,40H,7,11-12,15-21H2,1-6H3,(H,35,42)(H,36,43)(H,37,41)/t22?,25-,26?,27-,28-,29+,30-/m0/s1
• InChIKey: JTRISXQOCJRYSJ-ZWVMVXTISA-N
• XLogP: 3.60
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate?

The IUPAC name of ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate (CID 142142542) is ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate?

The canonical SMILES for ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate is CCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(C)CC(C)=O.

What is the InChIKey of ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate?

The InChIKey is JTRISXQOCJRYSJ-ZWVMVXTISA-N. The full InChI is InChI=1S/C34H54N4O6/c1-7-44-33(43)36-30(22(2)17-23(3)39)32(42)35-27(18-24-13-9-8-10-14-24)29(40)21-38-20-26-16-12-11-15-25(26)19-28(38)31(41)37-34(4,5)6/h8-10,13-14,22,25-30,40H,7,11-12,15-21H2,1-6H3,(H,35,42)(H,36,43)(H,37,41)/t22?,25-,26?,27-,28-,29+,30-/m0/s1.

What are the key properties of ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate?

ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate has a molecular weight of 614.83 g/mol, XLogP of 3.60, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1,5-dioxohexan-2-yl]carbamate is sourced from PubChem (CID 142142542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).