tert-butyl N-[(3S)-1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C30H39N7O6 — CID 66753991

About tert-butyl N-[(3S)-1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753991) has the molecular formula C30H39N7O6 and a molecular weight of 593.69 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753991
• Molecular Formula: C30H39N7O6
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.30
• IUPAC Name: tert-butyl N-[(3S)-1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: C/C=C/Cn1c(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1ccccc1NC(C)=O)c(=O)n2C
• InChI: InChI=1S/C30H39N7O6/c1-7-8-16-36-24-25(33-27(36)35-15-11-12-20(17-35)32-28(41)43-30(3,4)5)34(6)29(42)37(26(24)40)18-23(39)21-13-9-10-14-22(21)31-19(2)38/h7-10,13-14,20H,11-12,15-18H2,1-6H3,(H,31,38)(H,32,41)/b8-7+/t20-/m0/s1
• InChIKey: GKYJZNLVRGBMJA-DUIUGDAFSA-N
• XLogP: 2.81
• TPSA: 149.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3S)-1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66753991) is tert-butyl N-[(3S)-1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3S)-1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is C/C=C/Cn1c(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1ccccc1NC(C)=O)c(=O)n2C.

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

The InChIKey is GKYJZNLVRGBMJA-DUIUGDAFSA-N. The full InChI is InChI=1S/C30H39N7O6/c1-7-8-16-36-24-25(33-27(36)35-15-11-12-20(17-35)32-28(41)43-30(3,4)5)34(6)29(42)37(26(24)40)18-23(39)21-13-9-10-14-22(21)31-19(2)38/h7-10,13-14,20H,11-12,15-18H2,1-6H3,(H,31,38)(H,32,41)/b8-7+/t20-/m0/s1.

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

tert-butyl N-[(3S)-1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 593.69 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).