tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate

C57H69Cl2N11O11 — CID 159162725

About tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate

tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 159162725) has the molecular formula C57H69Cl2N11O11 and a molecular weight of 1155.15 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
• PubChem CID: 159162725
• Molecular Formula: C57H69Cl2N11O11
• Molecular Weight: 1155.15 g/mol
• Exact Mass: 1153.46
• IUPAC Name: tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
• SMILES: COC(=O)c1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2ccccc2Cl)c2c(=O)n(C)c(=O)n(C)c12.Cn1c(=O)c2c(c(C(=O)n3cccc3)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2ccccc2Cl)n(C)c1=O
• InChI: InChI=1S/C30H35ClN6O5.C27H34ClN5O6/c1-30(2,3)42-28(40)32-20-12-10-16-36(18-20)25-22(26(38)35-14-8-9-15-35)23-24(27(39)34(5)29(41)33(23)4)37(25)17-19-11-6-7-13-21(19)31;1-27(2,3)39-25(36)29-17-11-9-13-32(15-17)22-19(24(35)38-6)20-21(23(34)31(5)26(37)30(20)4)33(22)14-16-10-7-8-12-18(16)28/h6-9,11,13-15,20H,10,12,16-18H2,1-5H3,(H,32,40);7-8,10,12,17H,9,11,13-15H2,1-6H3,(H,29,36)/t20-;17-/m11/s1
• InChIKey: KKRVDOXMEIDUTQ-GPIYMFQDSA-N
• XLogP: 6.74
• TPSA: 229.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.15
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 159162725) is tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate is COC(=O)c1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2ccccc2Cl)c2c(=O)n(C)c(=O)n(C)c12.Cn1c(=O)c2c(c(C(=O)n3cccc3)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2ccccc2Cl)n(C)c1=O.

What is the InChIKey of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

The InChIKey is KKRVDOXMEIDUTQ-GPIYMFQDSA-N. The full InChI is InChI=1S/C30H35ClN6O5.C27H34ClN5O6/c1-30(2,3)42-28(40)32-20-12-10-16-36(18-20)25-22(26(38)35-14-8-9-15-35)23-24(27(39)34(5)29(41)33(23)4)37(25)17-19-11-6-7-13-21(19)31;1-27(2,3)39-25(36)29-17-11-9-13-32(15-17)22-19(24(35)38-6)20-21(23(34)31(5)26(37)30(20)4)33(22)14-16-10-7-8-12-18(16)28/h6-9,11,13-15,20H,10,12,16-18H2,1-5H3,(H,32,40);7-8,10,12,17H,9,11,13-15H2,1-6H3,(H,29,36)/t20-;17-/m11/s1.

What are the key properties of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 1155.15 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;methyl 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 159162725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).