1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid

C57H81N9O9 — CID 164990187

IUPAC1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
SMILESCC(C)(O)CN.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C(=O)CCC(C)(C)O)nc(N4CCOCC4)c3)c2)C1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C(=O)O)nc(N4CCOCC4)c3)c2)C1
InChIInChI=1S/C29H40N4O4.C24H30N4O4.C4H11NO/c1-5-21-9-11-33(19-21)28(35)30-23-7-6-20(2)24(18-23)22-16-25(26(34)8-10-29(3,4)36)31-27(17-22)32-12-14-37-15-13-32;1-3-17-6-7-28(15-17)24(31)25-19-5-4-16(2)20(14-19)18-12-21(23(29)30)26-22(13-18)27-8-10-32-11-9-27;1-4(2,6)3-5/h6-7,16-18,21,36H,5,8-15,19H2,1-4H3,(H,30,35);4-5,12-14,17H,3,6-11,15H2,1-2H3,(H,25,31)(H,29,30);6H,3,5H2,1-2H3/t21-;17-;/m11./s1
InChIKeyGSYSSFBYTGDNBD-HDKRXMMYSA-N
MW1036.33 g/mol
LogP8.46
Rot. Bonds14

About 1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid

1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid (PubChem CID 164990187) has the molecular formula C57H81N9O9 and a molecular weight of 1036.33 g/mol. Its IUPAC name is 1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
PubChem CID164990187
Molecular FormulaC57H81N9O9
Molecular Weight1036.33 g/mol
Exact Mass1035.62
IUPAC Name1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
SMILESCC(C)(O)CN.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C(=O)CCC(C)(C)O)nc(N4CCOCC4)c3)c2)C1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C(=O)O)nc(N4CCOCC4)c3)c2)C1
InChIInChI=1S/C29H40N4O4.C24H30N4O4.C4H11NO/c1-5-21-9-11-33(19-21)28(35)30-23-7-6-20(2)24(18-23)22-16-25(26(34)8-10-29(3,4)36)31-27(17-22)32-12-14-37-15-13-32;1-3-17-6-7-28(15-17)24(31)25-19-5-4-16(2)20(14-19)18-12-21(23(29)30)26-22(13-18)27-8-10-32-11-9-27;1-4(2,6)3-5/h6-7,16-18,21,36H,5,8-15,19H2,1-4H3,(H,30,35);4-5,12-14,17H,3,6-11,15H2,1-2H3,(H,25,31)(H,29,30);6H,3,5H2,1-2H3/t21-;17-;/m11./s1
InChIKeyGSYSSFBYTGDNBD-HDKRXMMYSA-N
XLogP8.46
TPSA236.25 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001036.33
LogP ≤ 58.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid with MolForge

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Related Compounds

4-[2-Methyl-5-(pyrrolidine-1-carbonylamino)phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;1,1,1-trifluoroethane
CID 162764745
6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]pyridine-2-carboxylic acid
CID 162764838
4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
CID 162764857
4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
CID 162764949
azetidin-3-ol;(3S)-N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride
CID 167543650
N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;N-methylmethanamine;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride
CID 167573034
(3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride
CID 167638363
N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
CID 167694519
5-(2-Methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid
CID 129024114
6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
CID 129033704
5-(2-Methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylic acid
CID 129033724
Ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate
CID 129033879

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?
The IUPAC name of 1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid (CID 164990187) is 1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid.
What is the SMILES notation for 1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?
The canonical SMILES for 1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid is CC(C)(O)CN.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C(=O)CCC(C)(C)O)nc(N4CCOCC4)c3)c2)C1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C(=O)O)nc(N4CCOCC4)c3)c2)C1.
What is the InChIKey of 1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?
The InChIKey is GSYSSFBYTGDNBD-HDKRXMMYSA-N. The full InChI is InChI=1S/C29H40N4O4.C24H30N4O4.C4H11NO/c1-5-21-9-11-33(19-21)28(35)30-23-7-6-20(2)24(18-23)22-16-25(26(34)8-10-29(3,4)36)31-27(17-22)32-12-14-37-15-13-32;1-3-17-6-7-28(15-17)24(31)25-19-5-4-16(2)20(14-19)18-12-21(23(29)30)26-22(13-18)27-8-10-32-11-9-27;1-4(2,6)3-5/h6-7,16-18,21,36H,5,8-15,19H2,1-4H3,(H,30,35);4-5,12-14,17H,3,6-11,15H2,1-2H3,(H,25,31)(H,29,30);6H,3,5H2,1-2H3/t21-;17-;/m11./s1.
What are the key properties of 1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?
1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid has a molecular weight of 1036.33 g/mol, XLogP of 8.46, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methylpropan-2-ol;(3R)-3-ethyl-N-[3-[2-(4-hydroxy-4-methylpentanoyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 164990187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).