(E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide

C23H24N2O7 — CID 175762414

IUPAC(E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1cc(O)c(O)cc1[C@H]1[C@@H](c2cc(O)c(O)cc2/C=C/C(N)=O)CC[C@@H]1O
InChIInChI=1S/C23H24N2O7/c24-21(31)5-1-11-7-17(27)19(29)9-14(11)13-3-4-16(26)23(13)15-10-20(30)18(28)8-12(15)2-6-22(25)32/h1-2,5-10,13,16,23,26-30H,3-4H2,(H2,24,31)(H2,25,32)/b5-1+,6-2+/t13-,16+,23-/m1/s1
InChIKeyYDBROZIUBMPNBH-SPDNLDOOSA-N
MW440.45 g/mol
LogP1.53
Rot. Bonds6

About (E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide

(E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide (PubChem CID 175762414) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is (E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide
PubChem CID175762414
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name(E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1cc(O)c(O)cc1[C@H]1[C@@H](c2cc(O)c(O)cc2/C=C/C(N)=O)CC[C@@H]1O
InChIInChI=1S/C23H24N2O7/c24-21(31)5-1-11-7-17(27)19(29)9-14(11)13-3-4-16(26)23(13)15-10-20(30)18(28)8-12(15)2-6-22(25)32/h1-2,5-10,13,16,23,26-30H,3-4H2,(H2,24,31)(H2,25,32)/b5-1+,6-2+/t13-,16+,23-/m1/s1
InChIKeyYDBROZIUBMPNBH-SPDNLDOOSA-N
XLogP1.53
TPSA187.33 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 51.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide (CID 175762414) is (E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide is NC(=O)/C=C/c1cc(O)c(O)cc1[C@H]1[C@@H](c2cc(O)c(O)cc2/C=C/C(N)=O)CC[C@@H]1O.
What is the InChIKey of (E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide?
The InChIKey is YDBROZIUBMPNBH-SPDNLDOOSA-N. The full InChI is InChI=1S/C23H24N2O7/c24-21(31)5-1-11-7-17(27)19(29)9-14(11)13-3-4-16(26)23(13)15-10-20(30)18(28)8-12(15)2-6-22(25)32/h1-2,5-10,13,16,23,26-30H,3-4H2,(H2,24,31)(H2,25,32)/b5-1+,6-2+/t13-,16+,23-/m1/s1.
What are the key properties of (E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide?
(E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide has a molecular weight of 440.45 g/mol, XLogP of 1.53, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(1S,2R,3S)-2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4,5-dihydroxyphenyl]-3-hydroxycyclopentyl]-4,5-dihydroxyphenyl]prop-2-enamide is sourced from PubChem (CID 175762414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).