tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C31H41N7O7 — CID 66753940

About tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753940) has the molecular formula C31H41N7O7 and a molecular weight of 623.71 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753940
• Molecular Formula: C31H41N7O7
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.31
• IUPAC Name: tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: COC(=O)Nc1ccccc1C(=O)Cn1c(=O)c2c(nc(N3CCCC(NC(=O)OC(C)(C)C)C3)n2CC=C(C)C)n(C)c1=O
• InChI: InChI=1S/C31H41N7O7/c1-19(2)14-16-37-24-25(34-27(37)36-15-10-11-20(17-36)32-29(42)45-31(3,4)5)35(6)30(43)38(26(24)40)18-23(39)21-12-8-9-13-22(21)33-28(41)44-7/h8-9,12-14,20H,10-11,15-18H2,1-7H3,(H,32,42)(H,33,41)
• InChIKey: IQFDXLBPQDSLPF-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 158.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66753940) is tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is COC(=O)Nc1ccccc1C(=O)Cn1c(=O)c2c(nc(N3CCCC(NC(=O)OC(C)(C)C)C3)n2CC=C(C)C)n(C)c1=O.

What is the InChIKey of tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is IQFDXLBPQDSLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O7/c1-19(2)14-16-37-24-25(34-27(37)36-15-10-11-20(17-36)32-29(42)45-31(3,4)5)35(6)30(43)38(26(24)40)18-23(39)21-12-8-9-13-22(21)33-28(41)44-7/h8-9,12-14,20H,10-11,15-18H2,1-7H3,(H,32,42)(H,33,41).

What are the key properties of tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 623.71 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).