2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide

C53H69N7O3 — CID 123892754

About 2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide

2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide (PubChem CID 123892754) has the molecular formula C53H69N7O3 and a molecular weight of 852.18 g/mol. Its IUPAC name is 2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide.

Molecular Properties

• Compound Name: 2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide
• PubChem CID: 123892754
• Molecular Formula: C53H69N7O3
• Molecular Weight: 852.18 g/mol
• Exact Mass: 851.55
• IUPAC Name: 2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide
• SMILES: Cc1ccc2c(c1)c1c(n2CC(C)(C)C(=O)NCc2cccc(CN3C4CCC3c3c(n(CC(CC(=O)NC(C)C)C(=O)NC(C)C)c5ccc(C)cc35)C4)c2)CC2CCC1N2C
• InChI: InChI=1S/C53H69N7O3/c1-31(2)55-48(61)24-37(51(62)56-32(3)4)29-59-42-17-13-33(5)21-40(42)50-45-20-16-39(26-46(50)59)58(45)28-36-12-10-11-35(23-36)27-54-52(63)53(7,8)30-60-43-18-14-34(6)22-41(43)49-44-19-15-38(57(44)9)25-47(49)60/h10-14,17-18,21-23,31-32,37-39,44-45H,15-16,19-20,24-30H2,1-9H3,(H,54,63)(H,55,61)(H,56,62)
• InChIKey: GQNZFKUGXZXWFU-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 103.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.18
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide?

The IUPAC name of 2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide (CID 123892754) is 2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide.

What is the SMILES notation for 2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide?

The canonical SMILES for 2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide is Cc1ccc2c(c1)c1c(n2CC(C)(C)C(=O)NCc2cccc(CN3C4CCC3c3c(n(CC(CC(=O)NC(C)C)C(=O)NC(C)C)c5ccc(C)cc35)C4)c2)CC2CCC1N2C.

What is the InChIKey of 2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide?

The InChIKey is GQNZFKUGXZXWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H69N7O3/c1-31(2)55-48(61)24-37(51(62)56-32(3)4)29-59-42-17-13-33(5)21-40(42)50-45-20-16-39(26-46(50)59)58(45)28-36-12-10-11-35(23-36)27-54-52(63)53(7,8)30-60-43-18-14-34(6)22-41(43)49-44-19-15-38(57(44)9)25-47(49)60/h10-14,17-18,21-23,31-32,37-39,44-45H,15-16,19-20,24-30H2,1-9H3,(H,54,63)(H,55,61)(H,56,62).

What are the key properties of 2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide?

2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide has a molecular weight of 852.18 g/mol, XLogP of 8.56, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[15-[[3-[[[3-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N,N'-di(propan-2-yl)butanediamide is sourced from PubChem (CID 123892754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).