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

C30H39ClN6O6 — CID 129250092

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

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129250092) has the molecular formula C30H39ClN6O6 and a molecular weight of 615.13 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 129250092
• Molecular Formula: C30H39ClN6O6
• Molecular Weight: 615.13 g/mol
• Exact Mass: 614.26
• IUPAC Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C
• InChI: InChI=1S/C30H39ClN6O6/c1-16(2)21(32-26(39)42-29(3,4)5)23-33-24-22(34(23)9)25(38)36(27(40)35(24)10)15-17-14-18-19(31)12-11-13-20(18)37(17)28(41)43-30(6,7)8/h11-14,16,21H,15H2,1-10H3,(H,32,39)
• InChIKey: XMKMDEPXXIUTOG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.13
LogP ≤ 5	5.10
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-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129250092) is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is CC(C)C(NC(=O)OC(C)(C)C)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C.

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

The InChIKey is XMKMDEPXXIUTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O6/c1-16(2)21(32-26(39)42-29(3,4)5)23-33-24-22(34(23)9)25(38)36(27(40)35(24)10)15-17-14-18-19(31)12-11-13-20(18)37(17)28(41)43-30(6,7)8/h11-14,16,21H,15H2,1-10H3,(H,32,39).

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

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 615.13 g/mol, XLogP of 5.10, 5 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-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129250092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).