ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate

C24H32N2O4 — CID 7287765

IUPACethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate
SMILESC=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)C(=O)OCC
InChIInChI=1S/C24H32N2O4/c1-5-15-25(20(4)24(28)29-6-2)18-23(27)26(17-22-13-12-19(3)30-22)16-14-21-10-8-7-9-11-21/h5,7-13,20H,1,6,14-18H2,2-4H3/t20-/m1/s1
InChIKeyNTOCNZUOBSXLSK-HXUWFJFHSA-N
MW412.53 g/mol
LogP3.60
Rot. Bonds12

About ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate

ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate (PubChem CID 7287765) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate
PubChem CID7287765
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nameethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate
SMILESC=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)C(=O)OCC
InChIInChI=1S/C24H32N2O4/c1-5-15-25(20(4)24(28)29-6-2)18-23(27)26(17-22-13-12-19(3)30-22)16-14-21-10-8-7-9-11-21/h5,7-13,20H,1,6,14-18H2,2-4H3/t20-/m1/s1
InChIKeyNTOCNZUOBSXLSK-HXUWFJFHSA-N
XLogP3.60
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[3-methylbutyl-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]amino]propanoate
CID 93117388
ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate
CID 7416856
methyl (2S)-2-[2-methoxyethyl-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]amino]propanoate
CID 7360740
methyl (2R)-2-[furan-2-ylmethyl-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]amino]propanoate
CID 93117383
N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 4291924
2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 93117345
2-[(4-bromophenyl)methyl-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 93117344
2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 93117330
N-[(2S)-butan-2-yl]-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 7412289
2,2-dimethyl-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-propylpropanamide
CID 42780133
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 5155914
[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-propan-2-ylazanium
CID 7237808

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate?
The IUPAC name of ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate (CID 7287765) is ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate is C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate?
The InChIKey is NTOCNZUOBSXLSK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-5-15-25(20(4)24(28)29-6-2)18-23(27)26(17-22-13-12-19(3)30-22)16-14-21-10-8-7-9-11-21/h5,7-13,20H,1,6,14-18H2,2-4H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate?
ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate has a molecular weight of 412.53 g/mol, XLogP of 3.60, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate is sourced from PubChem (CID 7287765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).