tert-butyl N-[(3R)-1-[7-but-2-enyl-3-methyl-1-[2-[2-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

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

tert-butyl N-[(3R)-1-[7-but-2-enyl-3-methyl-1-[2-[2-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 90994341) has the molecular formula C31H41N7O7 and a molecular weight of 623.71 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-but-2-enyl-3-methyl-1-[2-[2-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(3R)-1-[7-but-2-enyl-3-methyl-1-[2-[2-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
PubChem CID	90994341
Molecular Formula	C31H41N7O7
Molecular Weight	623.71 g/mol
Exact Mass	623.31
IUPAC Name	tert-butyl N-[(3R)-1-[7-but-2-enyl-3-methyl-1-[2-[2-[2-(methylamino)-2-oxoethoxy]phenyl]-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)c1ccccc1OCC(=O)NC)c(=O)n2C
InChI	InChI=1S/C31H41N7O7/c1-7-8-16-37-25-26(34-28(37)36-15-11-12-20(17-36)33-29(42)45-31(2,3)4)35(6)30(43)38(27(25)41)18-22(39)21-13-9-10-14-23(21)44-19-24(40)32-5/h7-10,13-14,20H,11-12,15-19H2,1-6H3,(H,32,40)(H,33,42)/t20-/m1/s1
InChIKey	ONPJSYUMODSLHC-HXUWFJFHSA-N
XLogP	1.97
TPSA	158.79 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-enyl-3-methyl-1-[2-[2-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 90994341) is tert-butyl N-[(3R)-1-[7-but-2-enyl-3-methyl-1-[2-[2-[2-(methylamino)-2-oxoethoxy]phenyl]-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-enyl-3-methyl-1-[2-[2-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[7-but-2-enyl-3-methyl-1-[2-[2-[2-(methylamino)-2-oxoethoxy]phenyl]-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)c1ccccc1OCC(=O)NC)c(=O)n2C.

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

The InChIKey is ONPJSYUMODSLHC-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H41N7O7/c1-7-8-16-37-25-26(34-28(37)36-15-11-12-20(17-36)33-29(42)45-31(2,3)4)35(6)30(43)38(27(25)41)18-22(39)21-13-9-10-14-23(21)44-19-24(40)32-5/h7-10,13-14,20H,11-12,15-19H2,1-6H3,(H,32,40)(H,33,42)/t20-/m1/s1.

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

tert-butyl N-[(3R)-1-[7-but-2-enyl-3-methyl-1-[2-[2-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 623.71 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[7-but-2-enyl-3-methyl-1-[2-[2-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 90994341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).