tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol

C66H81Cl2N5O11 — CID 158543657

About tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol

tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol (PubChem CID 158543657) has the molecular formula C66H81Cl2N5O11 and a molecular weight of 1191.30 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol
• PubChem CID: 158543657
• Molecular Formula: C66H81Cl2N5O11
• Molecular Weight: 1191.30 g/mol
• Exact Mass: 1189.53
• IUPAC Name: tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol
• SMILES: CCCC(NC(=O)C1Cc2cccc(c2)Oc2ccc(cc2)CCCCC(=O)NC(C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.O=CCCc1ccc(Cl)cc1.OCCCc1ccc(Cl)cc1
• InChI: InChI=1S/C48H61N5O9.C9H11ClO.C9H9ClO/c1-5-15-37(43(56)46(59)49-30-40(55)53-42(34-20-10-7-11-21-34)47(60)62-48(2,3)4)50-44(57)38-29-32-17-14-22-36(28-32)61-35-26-24-31(25-27-35)16-12-13-23-39(54)52-41(45(58)51-38)33-18-8-6-9-19-33;2*10-9-5-3-8(4-6-9)2-1-7-11/h7,10-11,14,17,20-22,24-28,33,37-38,41-42H,5-6,8-9,12-13,15-16,18-19,23,29-30H2,1-4H3,(H,49,59)(H,50,57)(H,51,58)(H,52,54)(H,53,55);3-6,11H,1-2,7H2;3-7H,1-2H2
• InChIKey: HOVLSNMFIGQYJC-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 235.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1191.30
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol?

The IUPAC name of tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol (CID 158543657) is tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol.

What is the SMILES notation for tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol?

The canonical SMILES for tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol is CCCC(NC(=O)C1Cc2cccc(c2)Oc2ccc(cc2)CCCCC(=O)NC(C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.O=CCCc1ccc(Cl)cc1.OCCCc1ccc(Cl)cc1.

What is the InChIKey of tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol?

The InChIKey is HOVLSNMFIGQYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N5O9.C9H11ClO.C9H9ClO/c1-5-15-37(43(56)46(59)49-30-40(55)53-42(34-20-10-7-11-21-34)47(60)62-48(2,3)4)50-44(57)38-29-32-17-14-22-36(28-32)61-35-26-24-31(25-27-35)16-12-13-23-39(54)52-41(45(58)51-38)33-18-8-6-9-19-33;2*10-9-5-3-8(4-6-9)2-1-7-11/h7,10-11,14,17,20-22,24-28,33,37-38,41-42H,5-6,8-9,12-13,15-16,18-19,23,29-30H2,1-4H3,(H,49,59)(H,50,57)(H,51,58)(H,52,54)(H,53,55);3-6,11H,1-2,7H2;3-7H,1-2H2.

What are the key properties of tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol?

tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol has a molecular weight of 1191.30 g/mol, XLogP of 10.20, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol is sourced from PubChem (CID 158543657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).