tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate

C45H68N6O8 — CID 142093373

About tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 142093373) has the molecular formula C45H68N6O8 and a molecular weight of 821.07 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate
• PubChem CID: 142093373
• Molecular Formula: C45H68N6O8
• Molecular Weight: 821.07 g/mol
• Exact Mass: 820.51
• IUPAC Name: tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate
• SMILES: CCCC(NC(=O)C1CC2=CC(CC=N2)CCCCCCCCC(=O)NC(C2CCCCC2)C(=O)N1)C(O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C45H68N6O8/c1-5-18-34(40(54)43(57)47-29-37(53)51-39(32-22-15-11-16-23-32)44(58)59-45(2,3)4)48-41(55)35-28-33-27-30(25-26-46-33)19-12-8-6-7-9-17-24-36(52)50-38(42(56)49-35)31-20-13-10-14-21-31/h11,15-16,22-23,26-27,30-31,34-35,38-40,54H,5-10,12-14,17-21,24-25,28-29H2,1-4H3,(H,47,57)(H,48,55)(H,49,56)(H,50,52)(H,51,53)
• InChIKey: FICQJWATDLYJDO-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 204.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.07
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate?

The IUPAC name of tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 142093373) is tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate.

What is the SMILES notation for tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate?

The canonical SMILES for tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC(=O)C1CC2=CC(CC=N2)CCCCCCCCC(=O)NC(C2CCCCC2)C(=O)N1)C(O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate?

The InChIKey is FICQJWATDLYJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68N6O8/c1-5-18-34(40(54)43(57)47-29-37(53)51-39(32-22-15-11-16-23-32)44(58)59-45(2,3)4)48-41(55)35-28-33-27-30(25-26-46-33)19-12-8-6-7-9-17-24-36(52)50-38(42(56)49-35)31-20-13-10-14-21-31/h11,15-16,22-23,26-27,30-31,34-35,38-40,54H,5-10,12-14,17-21,24-25,28-29H2,1-4H3,(H,47,57)(H,48,55)(H,49,56)(H,50,52)(H,51,53).

What are the key properties of tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate?

tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 821.07 g/mol, XLogP of 5.00, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[3-[(6-cyclohexyl-5,8-dioxo-4,7,20-triazabicyclo[15.3.1]henicosa-1(21),19-diene-3-carbonyl)amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 142093373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).