3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid

C28H45N3O8 — CID 71163400

About 3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid

3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid (PubChem CID 71163400) has the molecular formula C28H45N3O8 and a molecular weight of 551.68 g/mol. Its IUPAC name is 3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid
• PubChem CID: 71163400
• Molecular Formula: C28H45N3O8
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.32
• IUPAC Name: 3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1COC1)C(O)C(=O)O)C2(C)C)C1CCCCC1
• InChI: InChI=1S/C28H45N3O8/c1-27(2,3)39-26(37)30-20(16-9-7-6-8-10-16)24(34)31-12-17-19(28(17,4)5)21(31)23(33)29-18(22(32)25(35)36)11-15-13-38-14-15/h15-22,32H,6-14H2,1-5H3,(H,29,33)(H,30,37)(H,35,36)/t17?,18?,19?,20-,21-,22?/m0/s1
• InChIKey: WRURPDRISOYLAJ-URANKQGBSA-N
• XLogP: 1.91
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid?

The IUPAC name of 3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid (CID 71163400) is 3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid.

What is the SMILES notation for 3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid?

The canonical SMILES for 3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1COC1)C(O)C(=O)O)C2(C)C)C1CCCCC1.

What is the InChIKey of 3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid?

The InChIKey is WRURPDRISOYLAJ-URANKQGBSA-N. The full InChI is InChI=1S/C28H45N3O8/c1-27(2,3)39-26(37)30-20(16-9-7-6-8-10-16)24(34)31-12-17-19(28(17,4)5)21(31)23(33)29-18(22(32)25(35)36)11-15-13-38-14-15/h15-22,32H,6-14H2,1-5H3,(H,29,33)(H,30,37)(H,35,36)/t17?,18?,19?,20-,21-,22?/m0/s1.

What are the key properties of 3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid?

3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid has a molecular weight of 551.68 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-hydroxy-4-(oxetan-3-yl)butanoic acid is sourced from PubChem (CID 71163400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).