ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate

C34H54N4O8 — CID 58705598

About ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate

ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate (PubChem CID 58705598) has the molecular formula C34H54N4O8 and a molecular weight of 646.83 g/mol. Its IUPAC name is ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate
• PubChem CID: 58705598
• Molecular Formula: C34H54N4O8
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.39
• IUPAC Name: ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate
• SMILES: C=CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCCC(=O)OCC
• InChI: InChI=1S/C34H54N4O8/c1-8-10-17-23(28(40)30(42)35-19-14-18-24(39)45-9-2)36-29(41)27-25-22(34(25,6)7)20-38(27)31(43)26(21-15-12-11-13-16-21)37-32(44)46-33(3,4)5/h8,21-23,25-27H,1,9-20H2,2-7H3,(H,35,42)(H,36,41)(H,37,44)/t22-,23-,25-,26-,27-/m0/s1
• InChIKey: BMTXVRHAPYPLJZ-CVSNDOPFSA-N
• XLogP: 3.42
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate?

The IUPAC name of ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate (CID 58705598) is ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate.

What is the SMILES notation for ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate?

The canonical SMILES for ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate is C=CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCCC(=O)OCC.

What is the InChIKey of ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate?

The InChIKey is BMTXVRHAPYPLJZ-CVSNDOPFSA-N. The full InChI is InChI=1S/C34H54N4O8/c1-8-10-17-23(28(40)30(42)35-19-14-18-24(39)45-9-2)36-29(41)27-25-22(34(25,6)7)20-38(27)31(43)26(21-15-12-11-13-16-21)37-32(44)46-33(3,4)5/h8,21-23,25-27H,1,9-20H2,2-7H3,(H,35,42)(H,36,41)(H,37,44)/t22-,23-,25-,26-,27-/m0/s1.

What are the key properties of ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate?

ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate has a molecular weight of 646.83 g/mol, XLogP of 3.42, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate is sourced from PubChem (CID 58705598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).