(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide

C28H32N2O8 — CID 54754498

IUPAC(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide
SMILESO=C(/C=C/c1c2ccccc2c(/C=C/C(=O)NC(CO)(CO)CO)c2ccccc12)NC(CO)(CO)CO
InChIInChI=1S/C28H32N2O8/c31-13-27(14-32,15-33)29-25(37)11-9-23-19-5-1-2-6-20(19)24(22-8-4-3-7-21(22)23)10-12-26(38)30-28(16-34,17-35)18-36/h1-12,31-36H,13-18H2,(H,29,37)(H,30,38)/b11-9+,12-10+
InChIKeyGNHCHONSWHAJSM-WGDLNXRISA-N
MW524.57 g/mol
LogP-0.32
Rot. Bonds12

About (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide

(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide (PubChem CID 54754498) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide
PubChem CID54754498
Molecular FormulaC28H32N2O8
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide
SMILESO=C(/C=C/c1c2ccccc2c(/C=C/C(=O)NC(CO)(CO)CO)c2ccccc12)NC(CO)(CO)CO
InChIInChI=1S/C28H32N2O8/c31-13-27(14-32,15-33)29-25(37)11-9-23-19-5-1-2-6-20(19)24(22-8-4-3-7-21(22)23)10-12-26(38)30-28(16-34,17-35)18-36/h1-12,31-36H,13-18H2,(H,29,37)(H,30,38)/b11-9+,12-10+
InChIKeyGNHCHONSWHAJSM-WGDLNXRISA-N
XLogP-0.32
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 5-0.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
CID 76945960
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 5355141
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 107847318
(E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107845891
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24891432
(E)-3-(3-chloro-4-methylphenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107847320
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888
(E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
CID 103890819
3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046821
N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 76945959
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide
CID 10397303
(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 75433996

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide?
The IUPAC name of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide (CID 54754498) is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide is O=C(/C=C/c1c2ccccc2c(/C=C/C(=O)NC(CO)(CO)CO)c2ccccc12)NC(CO)(CO)CO.
What is the InChIKey of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide?
The InChIKey is GNHCHONSWHAJSM-WGDLNXRISA-N. The full InChI is InChI=1S/C28H32N2O8/c31-13-27(14-32,15-33)29-25(37)11-9-23-19-5-1-2-6-20(19)24(22-8-4-3-7-21(22)23)10-12-26(38)30-28(16-34,17-35)18-36/h1-12,31-36H,13-18H2,(H,29,37)(H,30,38)/b11-9+,12-10+.
What are the key properties of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide?
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide has a molecular weight of 524.57 g/mol, XLogP of -0.32, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide is sourced from PubChem (CID 54754498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).