(2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate

C49H53N5O9 — CID 46878818

IUPAC(2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate
SMILESCCC/C=C\c1ccccc1/C=C/C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C49H53N5O9/c1-5-6-8-15-36-16-11-12-17-37(36)22-27-44(56)51-41(28-34-18-23-39(55)24-19-34)46(58)53(2)42(29-35-20-25-40(62-4)26-21-35)47(59)54(3)43(30-33-13-9-7-10-14-33)48(60)63-32-38-31-50-49(61)52-45(38)57/h7-27,31,41-43,55H,5-6,28-30,32H2,1-4H3,(H,51,56)(H2,50,52,57,61)/b15-8-,27-22+/t41-,42+,43+/m1/s1
InChIKeyKMUAQFPWUGSGCY-RXIOWXJRSA-N
MW855.99 g/mol
LogP5.21
Rot. Bonds20

About (2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate

(2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate (PubChem CID 46878818) has the molecular formula C49H53N5O9 and a molecular weight of 855.99 g/mol. Its IUPAC name is (2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate
PubChem CID46878818
Molecular FormulaC49H53N5O9
Molecular Weight855.99 g/mol
Exact Mass855.38
IUPAC Name(2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate
SMILESCCC/C=C\c1ccccc1/C=C/C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C49H53N5O9/c1-5-6-8-15-36-16-11-12-17-37(36)22-27-44(56)51-41(28-34-18-23-39(55)24-19-34)46(58)53(2)42(29-35-20-25-40(62-4)26-21-35)47(59)54(3)43(30-33-13-9-7-10-14-33)48(60)63-32-38-31-50-49(61)52-45(38)57/h7-27,31,41-43,55H,5-6,28-30,32H2,1-4H3,(H,51,56)(H2,50,52,57,61)/b15-8-,27-22+/t41-,42+,43+/m1/s1
InChIKeyKMUAQFPWUGSGCY-RXIOWXJRSA-N
XLogP5.21
TPSA191.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.99
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate with MolForge

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Related Compounds

(2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate
CID 46878813
ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 43877540
[(2S,3S)-1-[[(2R)-1-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 138672284
[(2R,3S)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 138672515
[(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 155298588
[(2S,3S)-1-[[(2S)-1-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 138671980
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 24547191
(2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-1-[[(Z)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylpropanamide
CID 10279811
(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 45112021
3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
CID 174832653
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534632

Frequently Asked Questions

What is the IUPAC name of (2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate?
The IUPAC name of (2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate (CID 46878818) is (2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate.
What is the SMILES notation for (2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate?
The canonical SMILES for (2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate is CCC/C=C\c1ccccc1/C=C/C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OCc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of (2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate?
The InChIKey is KMUAQFPWUGSGCY-RXIOWXJRSA-N. The full InChI is InChI=1S/C49H53N5O9/c1-5-6-8-15-36-16-11-12-17-37(36)22-27-44(56)51-41(28-34-18-23-39(55)24-19-34)46(58)53(2)42(29-35-20-25-40(62-4)26-21-35)47(59)54(3)43(30-33-13-9-7-10-14-33)48(60)63-32-38-31-50-49(61)52-45(38)57/h7-27,31,41-43,55H,5-6,28-30,32H2,1-4H3,(H,51,56)(H2,50,52,57,61)/b15-8-,27-22+/t41-,42+,43+/m1/s1.
What are the key properties of (2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate?
(2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate has a molecular weight of 855.99 g/mol, XLogP of 5.21, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxo-1H-pyrimidin-5-yl)methyl (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 46878818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).