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

C54H64F3N7O9 — CID 146183502

IUPAC(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid
SMILESCc1ccc(Cc2ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cncc(N4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)c2)c(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2ccc(C(F)(F)F)cc2=O)c1
InChIInChI=1S/C54H64F3N7O9/c1-30(2)15-45(52(71)61-44(23-50(69)70)39-20-42(27-59-25-39)62-28-33(6)73-34(7)29-62)63-13-11-36(18-47(63)65)17-37-10-9-32(5)51(35(37)8)40-19-38(24-58-26-40)43(22-49(67)68)60-53(72)46(16-31(3)4)64-14-12-41(21-48(64)66)54(55,56)57/h9-14,18-21,24-27,30-31,33-34,43-46H,15-17,22-23,28-29H2,1-8H3,(H,60,72)(H,61,71)(H,67,68)(H,69,70)/t33-,34+,43-,44-,45-,46+/m0/s1
InChIKeyOUCNFEIMSDMUBB-MLSGCSCOSA-N
MW1012.14 g/mol
LogP8.15
Rot. Bonds20

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

(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid (PubChem CID 146183502) has the molecular formula C54H64F3N7O9 and a molecular weight of 1012.14 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid
PubChem CID146183502
Molecular FormulaC54H64F3N7O9
Molecular Weight1012.14 g/mol
Exact Mass1011.47
IUPAC Name(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid
SMILESCc1ccc(Cc2ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cncc(N4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)c2)c(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2ccc(C(F)(F)F)cc2=O)c1
InChIInChI=1S/C54H64F3N7O9/c1-30(2)15-45(52(71)61-44(23-50(69)70)39-20-42(27-59-25-39)62-28-33(6)73-34(7)29-62)63-13-11-36(18-47(63)65)17-37-10-9-32(5)51(35(37)8)40-19-38(24-58-26-40)43(22-49(67)68)60-53(72)46(16-31(3)4)64-14-12-41(21-48(64)66)54(55,56)57/h9-14,18-21,24-27,30-31,33-34,43-46H,15-17,22-23,28-29H2,1-8H3,(H,60,72)(H,61,71)(H,67,68)(H,69,70)/t33-,34+,43-,44-,45-,46+/m0/s1
InChIKeyOUCNFEIMSDMUBB-MLSGCSCOSA-N
XLogP8.15
TPSA215.05 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.14
LogP ≤ 58.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid (CID 146183502) is (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid is Cc1ccc(Cc2ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cncc(N4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)c2)c(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2ccc(C(F)(F)F)cc2=O)c1.
What is the InChIKey of (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid?
The InChIKey is OUCNFEIMSDMUBB-MLSGCSCOSA-N. The full InChI is InChI=1S/C54H64F3N7O9/c1-30(2)15-45(52(71)61-44(23-50(69)70)39-20-42(27-59-25-39)62-28-33(6)73-34(7)29-62)63-13-11-36(18-47(63)65)17-37-10-9-32(5)51(35(37)8)40-19-38(24-58-26-40)43(22-49(67)68)60-53(72)46(16-31(3)4)64-14-12-41(21-48(64)66)54(55,56)57/h9-14,18-21,24-27,30-31,33-34,43-46H,15-17,22-23,28-29H2,1-8H3,(H,60,72)(H,61,71)(H,67,68)(H,69,70)/t33-,34+,43-,44-,45-,46+/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid?
(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid has a molecular weight of 1012.14 g/mol, XLogP of 8.15, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146183502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).