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

C33H38ClN7O6 — CID 129249815

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

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129249815) has the molecular formula C33H38ClN7O6 and a molecular weight of 664.16 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 129249815
• Molecular Formula: C33H38ClN7O6
• Molecular Weight: 664.16 g/mol
• Exact Mass: 663.26
• IUPAC Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• SMILES: Cn1c([C@@H](Cc2ccccn2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
• InChI: InChI=1S/C33H38ClN7O6/c1-32(2,3)46-29(43)36-23(16-19-12-9-10-15-35-19)26-37-27-25(38(26)7)28(42)40(30(44)39(27)8)18-20-17-21-22(34)13-11-14-24(21)41(20)31(45)47-33(4,5)6/h9-15,17,23H,16,18H2,1-8H3,(H,36,43)/t23-/m1/s1
• InChIKey: WKIBTFWHDYJFEH-HSZRJFAPSA-N
• XLogP: 5.08
• TPSA: 144.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.16
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129249815) is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is Cn1c([C@@H](Cc2ccccn2)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-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The InChIKey is WKIBTFWHDYJFEH-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H38ClN7O6/c1-32(2,3)46-29(43)36-23(16-19-12-9-10-15-35-19)26-37-27-25(38(26)7)28(42)40(30(44)39(27)8)18-20-17-21-22(34)13-11-14-24(21)41(20)31(45)47-33(4,5)6/h9-15,17,23H,16,18H2,1-8H3,(H,36,43)/t23-/m1/s1.

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

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 664.16 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129249815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).