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

C31H39ClN6O6 — CID 129249589

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

tert-butyl 4-chloro-2-[[8-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129249589) has the molecular formula C31H39ClN6O6 and a molecular weight of 627.14 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[8-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-[[8-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 129249589
• Molecular Formula: C31H39ClN6O6
• Molecular Weight: 627.14 g/mol
• Exact Mass: 626.26
• IUPAC Name: tert-butyl 4-chloro-2-[[8-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• SMILES: Cn1c(C(NC(=O)OC(C)(C)C)C2CCC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
• InChI: InChI=1S/C31H39ClN6O6/c1-30(2,3)43-27(40)33-22(17-11-9-12-17)24-34-25-23(35(24)7)26(39)37(28(41)36(25)8)16-18-15-19-20(32)13-10-14-21(19)38(18)29(42)44-31(4,5)6/h10,13-15,17,22H,9,11-12,16H2,1-8H3,(H,33,40)
• InChIKey: PJLMQXWLQKPEKC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.14
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-chloro-2-[[8-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129249589) is tert-butyl 4-chloro-2-[[8-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-chloro-2-[[8-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is Cn1c(C(NC(=O)OC(C)(C)C)C2CCC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.

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

The InChIKey is PJLMQXWLQKPEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O6/c1-30(2,3)43-27(40)33-22(17-11-9-12-17)24-34-25-23(35(24)7)26(39)37(28(41)36(25)8)16-18-15-19-20(32)13-10-14-21(19)38(18)29(42)44-31(4,5)6/h10,13-15,17,22H,9,11-12,16H2,1-8H3,(H,33,40).

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

tert-butyl 4-chloro-2-[[8-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 627.14 g/mol, XLogP of 5.24, 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-[[8-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129249589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).