benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

C54H64N6O11 — CID 20810492

About benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 20810492) has the molecular formula C54H64N6O11 and a molecular weight of 973.14 g/mol. Its IUPAC name is benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• PubChem CID: 20810492
• Molecular Formula: C54H64N6O11
• Molecular Weight: 973.14 g/mol
• Exact Mass: 972.46
• IUPAC Name: benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• SMILES: CCCC(NC(=O)C1Cc2cccc(c2)Oc2ccc(cc2)CC(NC(=O)OC(C)(C)C)C(=O)NC(C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)NC(C(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C54H64N6O11/c1-5-16-41(47(62)51(66)55-32-44(61)59-46(38-22-13-8-14-23-38)52(67)69-33-35-17-9-6-10-18-35)56-48(63)42-31-36-19-15-24-40(29-36)70-39-27-25-34(26-28-39)30-43(58-53(68)71-54(2,3)4)49(64)60-45(50(65)57-42)37-20-11-7-12-21-37/h6,8-10,13-15,17-19,22-29,37,41-43,45-46H,5,7,11-12,16,20-21,30-33H2,1-4H3,(H,55,66)(H,56,63)(H,57,65)(H,58,68)(H,59,61)(H,60,64)
• InChIKey: VFRPBNNDTRZHHM-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 236.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	973.14
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The IUPAC name of benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 20810492) is benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

What is the SMILES notation for benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The canonical SMILES for benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC(=O)C1Cc2cccc(c2)Oc2ccc(cc2)CC(NC(=O)OC(C)(C)C)C(=O)NC(C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)NC(C(=O)OCc1ccccc1)c1ccccc1.

What is the InChIKey of benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The InChIKey is VFRPBNNDTRZHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N6O11/c1-5-16-41(47(62)51(66)55-32-44(61)59-46(38-22-13-8-14-23-38)52(67)69-33-35-17-9-6-10-18-35)56-48(63)42-31-36-19-15-24-40(29-36)70-39-27-25-34(26-28-39)30-43(58-53(68)71-54(2,3)4)49(64)60-45(50(65)57-42)37-20-11-7-12-21-37/h6,8-10,13-15,17-19,22-29,37,41-43,45-46H,5,7,11-12,16,20-21,30-33H2,1-4H3,(H,55,66)(H,56,63)(H,57,65)(H,58,68)(H,59,61)(H,60,64).

What are the key properties of benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 973.14 g/mol, XLogP of 5.59, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 20810492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).