[1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

About [1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66986108) has the molecular formula C37H49N5O5 and a molecular weight of 643.83 g/mol. Its IUPAC name is [1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name	[1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID	66986108
Molecular Formula	C37H49N5O5
Molecular Weight	643.83 g/mol
Exact Mass	643.37
IUPAC Name	[1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILES	CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(C(=O)CNCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)o2)C1
InChI	InChI=1S/C37H49N5O5/c1-3-42(4-2)36(44)29-13-10-21-41(26-29)27-31-16-17-35(46-31)34(43)25-38-20-24-40-22-18-30(19-23-40)47-37(45)39-33-15-9-8-14-32(33)28-11-6-5-7-12-28/h5-9,11-12,14-17,29-30,38H,3-4,10,13,18-27H2,1-2H3,(H,39,45)/t29-/m1/s1
InChIKey	UXTSHXWLZWNXEQ-GDLZYMKVSA-N
XLogP	5.51
TPSA	107.36 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66986108) is [1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(C(=O)CNCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)o2)C1.

What is the InChIKey of [1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is UXTSHXWLZWNXEQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H49N5O5/c1-3-42(4-2)36(44)29-13-10-21-41(26-29)27-31-16-17-35(46-31)34(43)25-38-20-24-40-22-18-30(19-23-40)47-37(45)39-33-15-9-8-14-32(33)28-11-6-5-7-12-28/h5-9,11-12,14-17,29-30,38H,3-4,10,13,18-27H2,1-2H3,(H,39,45)/t29-/m1/s1.

What are the key properties of [1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 643.83 g/mol, XLogP of 5.51, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-[5-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66986108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).