(2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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

C55H77N9O9 — CID 164959159

IUPAC(2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C(=O)CC[C@H](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.C[C@H](O)CN
InChIInChI=1S/C28H38N4O4.C24H30N4O4.C3H9NO/c1-4-21-9-10-32(18-21)28(35)29-23-7-5-19(2)24(17-23)22-15-25(26(34)8-6-20(3)33)30-27(16-22)31-11-13-36-14-12-31;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;1-3(5)2-4/h5,7,15-17,20-21,33H,4,6,8-14,18H2,1-3H3,(H,29,35);4-5,12-14,17H,3,6-11,15H2,1-2H3,(H,25,31)(H,29,30);3,5H,2,4H2,1H3/t20-,21+;17-;3-/m010/s1
InChIKeyBOXJAAQMFWTRQZ-QJJYDYHDSA-N
MW1008.27 g/mol
LogP7.68
Rot. Bonds14

About (2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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

(2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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 164959159) has the molecular formula C55H77N9O9 and a molecular weight of 1008.27 g/mol. Its IUPAC name is (2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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 Name(2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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 CID164959159
Molecular FormulaC55H77N9O9
Molecular Weight1008.27 g/mol
Exact Mass1007.58
IUPAC Name(2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C(=O)CC[C@H](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.C[C@H](O)CN
InChIInChI=1S/C28H38N4O4.C24H30N4O4.C3H9NO/c1-4-21-9-10-32(18-21)28(35)29-23-7-5-19(2)24(17-23)22-15-25(26(34)8-6-20(3)33)30-27(16-22)31-11-13-36-14-12-31;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;1-3(5)2-4/h5,7,15-17,20-21,33H,4,6,8-14,18H2,1-3H3,(H,29,35);4-5,12-14,17H,3,6-11,15H2,1-2H3,(H,25,31)(H,29,30);3,5H,2,4H2,1H3/t20-,21+;17-;3-/m010/s1
InChIKeyBOXJAAQMFWTRQZ-QJJYDYHDSA-N
XLogP7.68
TPSA236.25 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001008.27
LogP ≤ 57.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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
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 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033820
ethyl 6-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033896
5-(2-Methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid
CID 145290071

Frequently Asked Questions

What is the IUPAC name of (2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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 (2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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 164959159) is (2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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 (2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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 (2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C(=O)CC[C@H](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.C[C@H](O)CN.
What is the InChIKey of (2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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 BOXJAAQMFWTRQZ-QJJYDYHDSA-N. The full InChI is InChI=1S/C28H38N4O4.C24H30N4O4.C3H9NO/c1-4-21-9-10-32(18-21)28(35)29-23-7-5-19(2)24(17-23)22-15-25(26(34)8-6-20(3)33)30-27(16-22)31-11-13-36-14-12-31;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;1-3(5)2-4/h5,7,15-17,20-21,33H,4,6,8-14,18H2,1-3H3,(H,29,35);4-5,12-14,17H,3,6-11,15H2,1-2H3,(H,25,31)(H,29,30);3,5H,2,4H2,1H3/t20-,21+;17-;3-/m010/s1.
What are the key properties of (2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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?
(2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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 1008.27 g/mol, XLogP of 7.68, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-aminopropan-2-ol;(3R)-3-ethyl-N-[3-[2-[(4S)-4-hydroxypentanoyl]-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 164959159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).