methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate

C36H36ClN7O7 — CID 10532869

IUPACmethyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C/Nc1nc(C)cc(Cl)n1)NC(=O)c1ccccc1
InChIInChI=1S/C36H36ClN7O7/c1-22-17-30(37)44-36(40-22)39-20-29(43-32(47)25-11-7-4-8-12-25)34(49)42-27(18-23-9-5-3-6-10-23)33(48)38-21-31(46)41-28(35(50)51-2)19-24-13-15-26(45)16-14-24/h3-17,20,27-28,45H,18-19,21H2,1-2H3,(H,38,48)(H,41,46)(H,42,49)(H,43,47)(H,39,40,44)/b29-20-/t27-,28-/m0/s1
InChIKeyIZBSEZCRRLQMEO-GXGGKYOGSA-N
MW714.18 g/mol
LogP2.57
Rot. Bonds15

About methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 10532869) has the molecular formula C36H36ClN7O7 and a molecular weight of 714.18 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID10532869
Molecular FormulaC36H36ClN7O7
Molecular Weight714.18 g/mol
Exact Mass713.24
IUPAC Namemethyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C/Nc1nc(C)cc(Cl)n1)NC(=O)c1ccccc1
InChIInChI=1S/C36H36ClN7O7/c1-22-17-30(37)44-36(40-22)39-20-29(43-32(47)25-11-7-4-8-12-25)34(49)42-27(18-23-9-5-3-6-10-23)33(48)38-21-31(46)41-28(35(50)51-2)19-24-13-15-26(45)16-14-24/h3-17,20,27-28,45H,18-19,21H2,1-2H3,(H,38,48)(H,41,46)(H,42,49)(H,43,47)(H,39,40,44)/b29-20-/t27-,28-/m0/s1
InChIKeyIZBSEZCRRLQMEO-GXGGKYOGSA-N
XLogP2.57
TPSA200.74 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.18
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 177383451
ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 10842973
ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 10747742
methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 46879179
methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate
CID 4603976
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
methyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 11285332
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide
CID 23247291
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 2079908

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 10532869) is methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C/Nc1nc(C)cc(Cl)n1)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is IZBSEZCRRLQMEO-GXGGKYOGSA-N. The full InChI is InChI=1S/C36H36ClN7O7/c1-22-17-30(37)44-36(40-22)39-20-29(43-32(47)25-11-7-4-8-12-25)34(49)42-27(18-23-9-5-3-6-10-23)33(48)38-21-31(46)41-28(35(50)51-2)19-24-13-15-26(45)16-14-24/h3-17,20,27-28,45H,18-19,21H2,1-2H3,(H,38,48)(H,41,46)(H,42,49)(H,43,47)(H,39,40,44)/b29-20-/t27-,28-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 714.18 g/mol, XLogP of 2.57, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 10532869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).