tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C32H37N7O7 — CID 68686872

About tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 68686872) has the molecular formula C32H37N7O7 and a molecular weight of 631.69 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 68686872
• Molecular Formula: C32H37N7O7
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.28
• IUPAC Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1cccc3oc(=O)n(C)c13)c(=O)n2C1CC1
• InChI: InChI=1S/C32H37N7O7/c1-6-7-16-37-25-26(34-28(37)36-15-9-10-19(17-36)33-29(42)46-32(2,3)4)39(20-13-14-20)30(43)38(27(25)41)18-22(40)21-11-8-12-23-24(21)35(5)31(44)45-23/h8,11-12,19-20H,9-10,13-18H2,1-5H3,(H,33,42)/t19-/m1/s1
• InChIKey: HAWMJXOYJDJGCY-LJQANCHMSA-N
• XLogP: 2.54
• TPSA: 155.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 68686872) is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1cccc3oc(=O)n(C)c13)c(=O)n2C1CC1.

What is the InChIKey of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is HAWMJXOYJDJGCY-LJQANCHMSA-N. The full InChI is InChI=1S/C32H37N7O7/c1-6-7-16-37-25-26(34-28(37)36-15-9-10-19(17-36)33-29(42)46-32(2,3)4)39(20-13-14-20)30(43)38(27(25)41)18-22(40)21-11-8-12-23-24(21)35(5)31(44)45-23/h8,11-12,19-20H,9-10,13-18H2,1-5H3,(H,33,42)/t19-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 631.69 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 68686872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).