(E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid

C27H30N4O7 — CID 70454392

IUPAC(E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCn1c(NCCNCC(COc2ccccc2)OC(=O)/C=C/C(=O)O)c(-c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C27H30N4O7/c1-30-25(24(19-9-5-3-6-10-19)26(35)31(2)27(30)36)29-16-15-28-17-21(38-23(34)14-13-22(32)33)18-37-20-11-7-4-8-12-20/h3-14,21,28-29H,15-18H2,1-2H3,(H,32,33)/b14-13+
InChIKeyNUCWCPCKQLYYRY-BUHFOSPRSA-N
MW522.56 g/mol
LogP1.38
Rot. Bonds13

About (E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 70454392) has the molecular formula C27H30N4O7 and a molecular weight of 522.56 g/mol. Its IUPAC name is (E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID70454392
Molecular FormulaC27H30N4O7
Molecular Weight522.56 g/mol
Exact Mass522.21
IUPAC Name(E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCn1c(NCCNCC(COc2ccccc2)OC(=O)/C=C/C(=O)O)c(-c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C27H30N4O7/c1-30-25(24(19-9-5-3-6-10-19)26(35)31(2)27(30)36)29-16-15-28-17-21(38-23(34)14-13-22(32)33)18-37-20-11-7-4-8-12-20/h3-14,21,28-29H,15-18H2,1-2H3,(H,32,33)/b14-13+
InChIKeyNUCWCPCKQLYYRY-BUHFOSPRSA-N
XLogP1.38
TPSA140.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione
CID 70584701
bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate
CID 70454204
6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3,5-trimethylpyrimidine-2,4-dione
CID 12818859
5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one
CID 12818856
bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate
CID 88618410
(Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 70578616
bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate
CID 88618409
(Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914319
(E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389930
(Z)-4-[1-[4-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914348
(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389959
[(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 142657995

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid (CID 70454392) is (E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid is Cn1c(NCCNCC(COc2ccccc2)OC(=O)/C=C/C(=O)O)c(-c2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of (E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is NUCWCPCKQLYYRY-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H30N4O7/c1-30-25(24(19-9-5-3-6-10-19)26(35)31(2)27(30)36)29-16-15-28-17-21(38-23(34)14-13-22(32)33)18-37-20-11-7-4-8-12-20/h3-14,21,28-29H,15-18H2,1-2H3,(H,32,33)/b14-13+.
What are the key properties of (E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid?
(E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 522.56 g/mol, XLogP of 1.38, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 70454392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).