(2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

C49H52N10O10S2 — CID 157324875

IUPAC(2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NC/C=C\c2cccc(O)c2)nc1C.Cc1nc(NC/C=C\c2cccc(O)c2)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C25H27N5O5S.C24H25N5O5S/c1-15-21(16(2)29-25(28-15)26-11-5-8-17-7-4-9-18(31)13-17)23(33)30-19(24(34)35-3)14-27-22(32)20-10-6-12-36-20;1-14-20(22(32)29-18(23(33)34)13-26-21(31)19-9-5-11-35-19)15(2)28-24(27-14)25-10-4-7-16-6-3-8-17(30)12-16/h4-10,12-13,19,31H,11,14H2,1-3H3,(H,27,32)(H,30,33)(H,26,28,29);3-9,11-12,18,30H,10,13H2,1-2H3,(H,26,31)(H,29,32)(H,33,34)(H,25,27,28)/b8-5-;7-4-/t19-;18-/m00/s1
InChIKeyBEPDMTHVJLCFHO-JYIFNARPSA-N
MW1005.15 g/mol
LogP5.29
Rot. Bonds20

About (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

(2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 157324875) has the molecular formula C49H52N10O10S2 and a molecular weight of 1005.15 g/mol. Its IUPAC name is (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name(2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
PubChem CID157324875
Molecular FormulaC49H52N10O10S2
Molecular Weight1005.15 g/mol
Exact Mass1004.33
IUPAC Name(2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NC/C=C\c2cccc(O)c2)nc1C.Cc1nc(NC/C=C\c2cccc(O)c2)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C25H27N5O5S.C24H25N5O5S/c1-15-21(16(2)29-25(28-15)26-11-5-8-17-7-4-9-18(31)13-17)23(33)30-19(24(34)35-3)14-27-22(32)20-10-6-12-36-20;1-14-20(22(32)29-18(23(33)34)13-26-21(31)19-9-5-11-35-19)15(2)28-24(27-14)25-10-4-7-16-6-3-8-17(30)12-16/h4-10,12-13,19,31H,11,14H2,1-3H3,(H,27,32)(H,30,33)(H,26,28,29);3-9,11-12,18,30H,10,13H2,1-2H3,(H,26,31)(H,29,32)(H,33,34)(H,25,27,28)/b8-5-;7-4-/t19-;18-/m00/s1
InChIKeyBEPDMTHVJLCFHO-JYIFNARPSA-N
XLogP5.29
TPSA296.08 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001005.15
LogP ≤ 55.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate with MolForge

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Related Compounds

(2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 158619074
(2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 51035163
methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88923826
methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 70934740
(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 51035165
3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 158472700
methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88898077
(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 159355096
2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 22661289
methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate
CID 160942271
methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 22661325
[2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 70896068

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 157324875) is (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NC/C=C\c2cccc(O)c2)nc1C.Cc1nc(NC/C=C\c2cccc(O)c2)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is BEPDMTHVJLCFHO-JYIFNARPSA-N. The full InChI is InChI=1S/C25H27N5O5S.C24H25N5O5S/c1-15-21(16(2)29-25(28-15)26-11-5-8-17-7-4-9-18(31)13-17)23(33)30-19(24(34)35-3)14-27-22(32)20-10-6-12-36-20;1-14-20(22(32)29-18(23(33)34)13-26-21(31)19-9-5-11-35-19)15(2)28-24(27-14)25-10-4-7-16-6-3-8-17(30)12-16/h4-10,12-13,19,31H,11,14H2,1-3H3,(H,27,32)(H,30,33)(H,26,28,29);3-9,11-12,18,30H,10,13H2,1-2H3,(H,26,31)(H,29,32)(H,33,34)(H,25,27,28)/b8-5-;7-4-/t19-;18-/m00/s1.
What are the key properties of (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
(2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 1005.15 g/mol, XLogP of 5.29, 20 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 157324875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).