methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate

C23H31N3O4 — CID 10223487

IUPACmethyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)n(CCN2CCOCC2)c1C
InChIInChI=1S/C23H31N3O4/c1-17-15-20(18(2)26(17)10-9-25-11-13-30-14-12-25)22(27)24-21(23(28)29-3)16-19-7-5-4-6-8-19/h4-8,15,21H,9-14,16H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyRYNPCPPYODHLHY-NRFANRHFSA-N
MW413.52 g/mol
LogP1.95
Rot. Bonds8

About methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate (PubChem CID 10223487) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate
PubChem CID10223487
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Namemethyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)n(CCN2CCOCC2)c1C
InChIInChI=1S/C23H31N3O4/c1-17-15-20(18(2)26(17)10-9-25-11-13-30-14-12-25)22(27)24-21(23(28)29-3)16-19-7-5-4-6-8-19/h4-8,15,21H,9-14,16H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyRYNPCPPYODHLHY-NRFANRHFSA-N
XLogP1.95
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethyl-1-(2-morpholin-4-ylethyl)-N-[(2R)-1-phenylpropan-2-yl]pyrrole-3-carboxamide
CID 10270459
2,5-dimethyl-1-(2-morpholin-4-ylethyl)-N-(1-phenylpropan-2-yl)pyrrole-3-carboxamide
CID 20604440
methyl 2-[[7-methoxy-2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carbonyl]amino]-3-phenylpropanoate
CID 18765471
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
(2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 91381150
methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate
CID 20604417
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 42979328
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane
CID 139079471
methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate
CID 75176217
methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate
CID 25366336
2-methyl-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-oxo-3-phenyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]pyrrole-3-carboxamide
CID 59111939

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate (CID 10223487) is methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)n(CCN2CCOCC2)c1C.
What is the InChIKey of methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is RYNPCPPYODHLHY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-17-15-20(18(2)26(17)10-9-25-11-13-30-14-12-25)22(27)24-21(23(28)29-3)16-19-7-5-4-6-8-19/h4-8,15,21H,9-14,16H2,1-3H3,(H,24,27)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 413.52 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10223487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).