(E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C29H31N3O6 — CID 92519012

IUPAC(E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C29H31N3O6/c1-22-9-15-27(38-22)20-30(18-24-6-3-2-4-7-24)29(34)21-31(19-26-8-5-17-37-26)28(33)16-12-23-10-13-25(14-11-23)32(35)36/h2-4,6-7,9-16,26H,5,8,17-21H2,1H3/b16-12+/t26-/m1/s1
InChIKeyRCZVQZZXTGCZRP-BZQTUJPJSA-N
MW517.58 g/mol
LogP4.75
Rot. Bonds11

About (E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 92519012) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is (E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID92519012
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name(E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C29H31N3O6/c1-22-9-15-27(38-22)20-30(18-24-6-3-2-4-7-24)29(34)21-31(19-26-8-5-17-37-26)28(33)16-12-23-10-13-25(14-11-23)32(35)36/h2-4,6-7,9-16,26H,5,8,17-21H2,1H3/b16-12+/t26-/m1/s1
InChIKeyRCZVQZZXTGCZRP-BZQTUJPJSA-N
XLogP4.75
TPSA106.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 93109942
(E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6023663
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 5052075
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 3980575
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 3638963
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 5103992
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4040954
(E)-N-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-phenylprop-2-enamide
CID 42773296
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4184093
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 3945157
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 5155730
2-[(4-acetamidophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-benzyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3379334

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 92519012) is (E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is RCZVQZZXTGCZRP-BZQTUJPJSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-22-9-15-27(38-22)20-30(18-24-6-3-2-4-7-24)29(34)21-31(19-26-8-5-17-37-26)28(33)16-12-23-10-13-25(14-11-23)32(35)36/h2-4,6-7,9-16,26H,5,8,17-21H2,1H3/b16-12+/t26-/m1/s1.
What are the key properties of (E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 517.58 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 92519012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).