4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid

C28H29N3O6 — CID 170764319

IUPAC4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)[C@H]1COCCN1Cc1cccc(-c2ccc(C(N)=O)cc2O)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H29N3O6/c1-17(19-5-7-20(8-6-19)28(35)36)30-27(34)24-16-37-12-11-31(24)15-18-3-2-4-21(13-18)23-10-9-22(26(29)33)14-25(23)32/h2-10,13-14,17,24,32H,11-12,15-16H2,1H3,(H2,29,33)(H,30,34)(H,35,36)/t17-,24+/m0/s1
InChIKeyOSLGARMTKKEPQW-BXKMTCNYSA-N
MW503.56 g/mol
LogP2.93
Rot. Bonds8

About 4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 170764319) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID170764319
Molecular FormulaC28H29N3O6
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC Name4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)[C@H]1COCCN1Cc1cccc(-c2ccc(C(N)=O)cc2O)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H29N3O6/c1-17(19-5-7-20(8-6-19)28(35)36)30-27(34)24-16-37-12-11-31(24)15-18-3-2-4-21(13-18)23-10-9-22(26(29)33)14-25(23)32/h2-10,13-14,17,24,32H,11-12,15-16H2,1H3,(H2,29,33)(H,30,34)(H,35,36)/t17-,24+/m0/s1
InChIKeyOSLGARMTKKEPQW-BXKMTCNYSA-N
XLogP2.93
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 170764122
4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 90353917
4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 86731631
(3S)-4-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]morpholine-3-carboxamide
CID 170764378
4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 175989872
4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186628
4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186324
4-[3-[[3-(aminomethyl)morpholin-4-yl]methyl]-5-hydroxyphenyl]-3-methylbenzamide
CID 174258423
4-(1-formamidocyclopropyl)benzoic acid;3-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]benzamide
CID 170764253
4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-3-carboxylic acid
CID 107105272
2-[4-[(3-carbamoylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 105346152
4-[[2-(aminomethyl)phenyl]methyl]-N-propan-2-ylmorpholine-3-carboxamide
CID 83098587

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid (CID 170764319) is 4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)[C@H]1COCCN1Cc1cccc(-c2ccc(C(N)=O)cc2O)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is OSLGARMTKKEPQW-BXKMTCNYSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-17(19-5-7-20(8-6-19)28(35)36)30-27(34)24-16-37-12-11-31(24)15-18-3-2-4-21(13-18)23-10-9-22(26(29)33)14-25(23)32/h2-10,13-14,17,24,32H,11-12,15-16H2,1H3,(H2,29,33)(H,30,34)(H,35,36)/t17-,24+/m0/s1.
What are the key properties of 4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 503.56 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 170764319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).