2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

C32H52N4O8 — CID 163446342

About 2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (PubChem CID 163446342) has the molecular formula C32H52N4O8 and a molecular weight of 620.79 g/mol. Its IUPAC name is 2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• PubChem CID: 163446342
• Molecular Formula: C32H52N4O8
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.38
• IUPAC Name: 2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)CC)C1CCCCC1)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C32H52N4O8/c1-5-12-23(27(39)29(41)33-18-25(37)38)34-28(40)24-17-21-15-10-11-16-22(21)19-36(24)30(42)26(20-13-8-7-9-14-20)35-31(43)44-32(3,4)6-2/h20-24,26H,5-19H2,1-4H3,(H,33,41)(H,34,40)(H,35,43)(H,37,38)/t21-,22+,23?,24-,26-/m0/s1
• InChIKey: BCVWDFNNJJSHKU-IZJXXVMLSA-N
• XLogP: 3.31
• TPSA: 171.21 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	620.79
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (CID 163446342) is 2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is CCCC(NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)CC)C1CCCCC1)C(=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The InChIKey is BCVWDFNNJJSHKU-IZJXXVMLSA-N. The full InChI is InChI=1S/C32H52N4O8/c1-5-12-23(27(39)29(41)33-18-25(37)38)34-28(40)24-17-21-15-10-11-16-22(21)19-36(24)30(42)26(20-13-8-7-9-14-20)35-31(43)44-32(3,4)6-2/h20-24,26H,5-19H2,1-4H3,(H,33,41)(H,34,40)(H,35,43)(H,37,38)/t21-,22+,23?,24-,26-/m0/s1.

What are the key properties of 2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid has a molecular weight of 620.79 g/mol, XLogP of 3.31, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is sourced from PubChem (CID 163446342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).