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

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

tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-[2-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753657) has the molecular formula C32H41N7O7 and a molecular weight of 635.72 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-[2-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-[2-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
PubChem CID	66753657
Molecular Formula	C32H41N7O7
Molecular Weight	635.72 g/mol
Exact Mass	635.31
IUPAC Name	tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-[2-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-3-methyl-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)NCC)c(=O)n2C
InChI	InChI=1S/C32H41N7O7/c1-7-9-17-38-26-27(35-29(38)37-16-12-13-21(18-37)34-30(43)46-32(3,4)5)36(6)31(44)39(28(26)42)19-23(40)22-14-10-11-15-24(22)45-20-25(41)33-8-2/h10-11,14-15,21H,8,12-13,16-20H2,1-6H3,(H,33,41)(H,34,43)/t21-/m0/s1
InChIKey	IGEXTOXNTIQTSL-NRFANRHFSA-N
XLogP	1.81
TPSA	158.79 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-[2-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66753657) is tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-[2-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-[2-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-3-methyl-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)NCC)c(=O)n2C.

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

The InChIKey is IGEXTOXNTIQTSL-NRFANRHFSA-N. The full InChI is InChI=1S/C32H41N7O7/c1-7-9-17-38-26-27(35-29(38)37-16-12-13-21(18-37)34-30(43)46-32(3,4)5)36(6)31(44)39(28(26)42)19-23(40)22-14-10-11-15-24(22)45-20-25(41)33-8-2/h10-11,14-15,21H,8,12-13,16-20H2,1-6H3,(H,33,41)(H,34,43)/t21-/m0/s1.

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

tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-[2-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 635.72 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-[2-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).