(3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

C54H68F3N7O9 — CID 146182760

IUPAC(3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@H](CC(C)C)C(=O)N[C@@H](CC(=O)OCC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)N2CC[C@H](C(F)(F)F)CC2=O)c2cncc(N3CCOC(C)(C)C3)c2)c(=O)c1
InChIInChI=1S/C54H68F3N7O9/c1-32(2)18-44(63-14-12-33(3)20-46(63)65)51(70)61-43(38-22-41(29-59-27-38)62-16-17-73-53(7,8)31-62)25-49(69)72-30-34(4)19-45(64-15-13-40(23-47(64)66)54(55,56)57)52(71)60-42(24-48(67)68)37-21-39(28-58-26-37)50-35(5)10-9-11-36(50)6/h9-12,14,20-22,26-29,32,34,40,42-45H,13,15-19,23-25,30-31H2,1-8H3,(H,60,71)(H,61,70)(H,67,68)/t34?,40-,42-,43-,44+,45-/m0/s1
InChIKeyOVGKWIKAXAHWKO-AJGBUXFHSA-N
MW1016.17 g/mol
LogP7.75
Rot. Bonds20

About (3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

(3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (PubChem CID 146182760) has the molecular formula C54H68F3N7O9 and a molecular weight of 1016.17 g/mol. Its IUPAC name is (3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
PubChem CID146182760
Molecular FormulaC54H68F3N7O9
Molecular Weight1016.17 g/mol
Exact Mass1015.50
IUPAC Name(3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@H](CC(C)C)C(=O)N[C@@H](CC(=O)OCC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)N2CC[C@H](C(F)(F)F)CC2=O)c2cncc(N3CCOC(C)(C)C3)c2)c(=O)c1
InChIInChI=1S/C54H68F3N7O9/c1-32(2)18-44(63-14-12-33(3)20-46(63)65)51(70)61-43(38-22-41(29-59-27-38)62-16-17-73-53(7,8)31-62)25-49(69)72-30-34(4)19-45(64-15-13-40(23-47(64)66)54(55,56)57)52(71)60-42(24-48(67)68)37-21-39(28-58-26-37)50-35(5)10-9-11-36(50)6/h9-12,14,20-22,26-29,32,34,40,42-45H,13,15-19,23-25,30-31H2,1-8H3,(H,60,71)(H,61,70)(H,67,68)/t34?,40-,42-,43-,44+,45-/m0/s1
InChIKeyOVGKWIKAXAHWKO-AJGBUXFHSA-N
XLogP7.75
TPSA202.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.17
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid with MolForge

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Related Compounds

US10377770, Example 458
CID 129271705
US10377770, Example 449
CID 129271971
US10377770, Example 452
CID 129272440
N-(6'-((4-hydroxytetrahydro-2H-pyran-4-yl)methyl)-2-methyl-5'-morpholino-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide
CID 90456324
US10377770, Example 455
CID 129272291
[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
CID 90046486
tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoropyridin-4-yl]ethyl]-5-[(2,2,2-trifluoroethoxycarbonylamino)methyl]morpholine-4-carboxylate
CID 90076245
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(1-hydroxybutan-2-yl)carbamic acid
CID 90278969
(2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid
CID 90279052
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid
CID 90279082
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,4-dimethylpentan-3-yl)carbamic acid
CID 90279299
(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid
CID 118118620

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (CID 146182760) is (3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is Cc1ccn([C@H](CC(C)C)C(=O)N[C@@H](CC(=O)OCC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)N2CC[C@H](C(F)(F)F)CC2=O)c2cncc(N3CCOC(C)(C)C3)c2)c(=O)c1.
What is the InChIKey of (3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The InChIKey is OVGKWIKAXAHWKO-AJGBUXFHSA-N. The full InChI is InChI=1S/C54H68F3N7O9/c1-32(2)18-44(63-14-12-33(3)20-46(63)65)51(70)61-43(38-22-41(29-59-27-38)62-16-17-73-53(7,8)31-62)25-49(69)72-30-34(4)19-45(64-15-13-40(23-47(64)66)54(55,56)57)52(71)60-42(24-48(67)68)37-21-39(28-58-26-37)50-35(5)10-9-11-36(50)6/h9-12,14,20-22,26-29,32,34,40,42-45H,13,15-19,23-25,30-31H2,1-8H3,(H,60,71)(H,61,70)(H,67,68)/t34?,40-,42-,43-,44+,45-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
(3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid has a molecular weight of 1016.17 g/mol, XLogP of 7.75, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146182760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).