2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C37H41FN4O8 — CID 155379349

IUPAC2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CNC(C)(CO)C(=O)O)cn4)c3C)c2C)cc(F)c1CNC(C)(CO)C(=O)O
InChIInChI=1S/C37H41FN4O8/c1-21-25(24-14-29(38)28(32(15-24)50-5)18-41-37(4,20-44)35(48)49)8-6-9-26(21)27-10-7-11-30(22(27)2)42-33(45)31-13-12-23(16-39-31)17-40-36(3,19-43)34(46)47/h6-16,40-41,43-44H,17-20H2,1-5H3,(H,42,45)(H,46,47)(H,48,49)
InChIKeyVLMSXZZOEQTBJM-UHFFFAOYSA-N
MW688.75 g/mol
LogP4.28
Rot. Bonds15

About 2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 155379349) has the molecular formula C37H41FN4O8 and a molecular weight of 688.75 g/mol. Its IUPAC name is 2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID155379349
Molecular FormulaC37H41FN4O8
Molecular Weight688.75 g/mol
Exact Mass688.29
IUPAC Name2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CNC(C)(CO)C(=O)O)cn4)c3C)c2C)cc(F)c1CNC(C)(CO)C(=O)O
InChIInChI=1S/C37H41FN4O8/c1-21-25(24-14-29(38)28(32(15-24)50-5)18-41-37(4,20-44)35(48)49)8-6-9-26(21)27-10-7-11-30(22(27)2)42-33(45)31-13-12-23(16-39-31)17-40-36(3,19-43)34(46)47/h6-16,40-41,43-44H,17-20H2,1-5H3,(H,42,45)(H,46,47)(H,48,49)
InChIKeyVLMSXZZOEQTBJM-UHFFFAOYSA-N
XLogP4.28
TPSA190.34 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.75
LogP ≤ 54.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 155379569
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide
CID 155288557
(2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 162377278
2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide
CID 155379242
methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate
CID 162377441
1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 155379250
5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;hydrochloride
CID 139537263
2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid
CID 155288264
N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
CID 155288180
N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 155288384
6-amino-N-[3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]-2-methylphenyl]pyridine-3-carboxamide
CID 155288265
N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 155288410

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 155379349) is 2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CNC(C)(CO)C(=O)O)cn4)c3C)c2C)cc(F)c1CNC(C)(CO)C(=O)O.
What is the InChIKey of 2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is VLMSXZZOEQTBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN4O8/c1-21-25(24-14-29(38)28(32(15-24)50-5)18-41-37(4,20-44)35(48)49)8-6-9-26(21)27-10-7-11-30(22(27)2)42-33(45)31-13-12-23(16-39-31)17-40-36(3,19-43)34(46)47/h6-16,40-41,43-44H,17-20H2,1-5H3,(H,42,45)(H,46,47)(H,48,49).
What are the key properties of 2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 688.75 g/mol, XLogP of 4.28, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 155379349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).