tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

C34H39ClN6O6 — CID 129250036

About tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129250036) has the molecular formula C34H39ClN6O6 and a molecular weight of 663.18 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 129250036
• Molecular Formula: C34H39ClN6O6
• Molecular Weight: 663.18 g/mol
• Exact Mass: 662.26
• IUPAC Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• SMILES: Cn1c(C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
• InChI: InChI=1S/C34H39ClN6O6/c1-33(2,3)46-30(43)36-24(17-20-13-10-9-11-14-20)27-37-28-26(38(27)7)29(42)40(31(44)39(28)8)19-21-18-22-23(35)15-12-16-25(22)41(21)32(45)47-34(4,5)6/h9-16,18,24H,17,19H2,1-8H3,(H,36,43)
• InChIKey: AXYXORDVFGPFTB-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.18
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129250036) is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is Cn1c(C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.

What is the InChIKey of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The InChIKey is AXYXORDVFGPFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN6O6/c1-33(2,3)46-30(43)36-24(17-20-13-10-9-11-14-20)27-37-28-26(38(27)7)29(42)40(31(44)39(28)8)19-21-18-22-23(35)15-12-16-25(22)41(21)32(45)47-34(4,5)6/h9-16,18,24H,17,19H2,1-8H3,(H,36,43).

What are the key properties of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 663.18 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129250036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).