(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

C57H56N10O10S2 — CID 158619074

IUPAC(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
SMILESCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NCc2ccccc2-c2cccc(O)c2)nc1C.Cc1nc(NCc2ccccc2-c2cccc(O)c2)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C29H29N5O5S.C28H27N5O5S/c1-17-25(27(37)34-23(28(38)39-3)16-30-26(36)24-12-7-13-40-24)18(2)33-29(32-17)31-15-20-8-4-5-11-22(20)19-9-6-10-21(35)14-19;1-16-24(26(36)33-22(27(37)38)15-29-25(35)23-11-6-12-39-23)17(2)32-28(31-16)30-14-19-7-3-4-10-21(19)18-8-5-9-20(34)13-18/h4-14,23,35H,15-16H2,1-3H3,(H,30,36)(H,34,37)(H,31,32,33);3-13,22,34H,14-15H2,1-2H3,(H,29,35)(H,33,36)(H,37,38)(H,30,31,32)/t23-;22-/m00/s1
InChIKeyHXTPKHDMDWUCMY-UGHHBTDHSA-N
MW1105.27 g/mol
LogP7.59
Rot. Bonds20

About (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

(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 (PubChem CID 158619074) has the molecular formula C57H56N10O10S2 and a molecular weight of 1105.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158619074
Molecular FormulaC57H56N10O10S2
Molecular Weight1105.27 g/mol
Exact Mass1104.36
IUPAC Name(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
SMILESCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NCc2ccccc2-c2cccc(O)c2)nc1C.Cc1nc(NCc2ccccc2-c2cccc(O)c2)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C29H29N5O5S.C28H27N5O5S/c1-17-25(27(37)34-23(28(38)39-3)16-30-26(36)24-12-7-13-40-24)18(2)33-29(32-17)31-15-20-8-4-5-11-22(20)19-9-6-10-21(35)14-19;1-16-24(26(36)33-22(27(37)38)15-29-25(35)23-11-6-12-39-23)17(2)32-28(31-16)30-14-19-7-3-4-10-21(19)18-8-5-9-20(34)13-18/h4-14,23,35H,15-16H2,1-3H3,(H,30,36)(H,34,37)(H,31,32,33);3-13,22,34H,14-15H2,1-2H3,(H,29,35)(H,33,36)(H,37,38)(H,30,31,32)/t23-;22-/m00/s1
InChIKeyHXTPKHDMDWUCMY-UGHHBTDHSA-N
XLogP7.59
TPSA296.08 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001105.27
LogP ≤ 57.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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-(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
(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 51035165
(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
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
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
[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
methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 22661325

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NCc2ccccc2-c2cccc(O)c2)nc1C.Cc1nc(NCc2ccccc2-c2cccc(O)c2)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is HXTPKHDMDWUCMY-UGHHBTDHSA-N. The full InChI is InChI=1S/C29H29N5O5S.C28H27N5O5S/c1-17-25(27(37)34-23(28(38)39-3)16-30-26(36)24-12-7-13-40-24)18(2)33-29(32-17)31-15-20-8-4-5-11-22(20)19-9-6-10-21(35)14-19;1-16-24(26(36)33-22(27(37)38)15-29-25(35)23-11-6-12-39-23)17(2)32-28(31-16)30-14-19-7-3-4-10-21(19)18-8-5-9-20(34)13-18/h4-14,23,35H,15-16H2,1-3H3,(H,30,36)(H,34,37)(H,31,32,33);3-13,22,34H,14-15H2,1-2H3,(H,29,35)(H,33,36)(H,37,38)(H,30,31,32)/t23-;22-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 1105.27 g/mol, XLogP of 7.59, 20 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158619074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).