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

C58H69F3N6O8 — CID 146189694

IUPAC(3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCCCC1CN([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)C(=O)CC1c1ccc(C)c(-c2cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3ccc(C(F)(F)F)cc3=O)c2)c1C
InChIInChI=1S/C58H69F3N6O8/c1-10-12-38-31-67(49(20-33(4)5)57(75)65-46(25-52(70)71)39-21-41(29-62-27-39)54-34(6)13-11-14-35(54)7)51(69)24-45(38)44-16-15-36(8)55(37(44)9)42-22-40(28-63-30-42)47(26-53(72)73)64-56(74)48(19-32(2)3)66-18-17-43(23-50(66)68)58(59,60)61/h11,13-18,21-23,27-30,32-33,38,45-49H,10,12,19-20,24-26,31H2,1-9H3,(H,64,74)(H,65,75)(H,70,71)(H,72,73)/t38?,45?,46-,47-,48?,49-/m0/s1
InChIKeyUPBPZLRIFDEKOL-FWSPKVPQSA-N
MW1035.22 g/mol
LogP10.62
Rot. Bonds21

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

(3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (PubChem CID 146189694) has the molecular formula C58H69F3N6O8 and a molecular weight of 1035.22 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
PubChem CID146189694
Molecular FormulaC58H69F3N6O8
Molecular Weight1035.22 g/mol
Exact Mass1034.51
IUPAC Name(3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCCCC1CN([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)C(=O)CC1c1ccc(C)c(-c2cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3ccc(C(F)(F)F)cc3=O)c2)c1C
InChIInChI=1S/C58H69F3N6O8/c1-10-12-38-31-67(49(20-33(4)5)57(75)65-46(25-52(70)71)39-21-41(29-62-27-39)54-34(6)13-11-14-35(54)7)51(69)24-45(38)44-16-15-36(8)55(37(44)9)42-22-40(28-63-30-42)47(26-53(72)73)64-56(74)48(19-32(2)3)66-18-17-43(23-50(66)68)58(59,60)61/h11,13-18,21-23,27-30,32-33,38,45-49H,10,12,19-20,24-26,31H2,1-9H3,(H,64,74)(H,65,75)(H,70,71)(H,72,73)/t38?,45?,46-,47-,48?,49-/m0/s1
InChIKeyUPBPZLRIFDEKOL-FWSPKVPQSA-N
XLogP10.62
TPSA200.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.22
LogP ≤ 510.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-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-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (CID 146189694) is (3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is CCCC1CN([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)C(=O)CC1c1ccc(C)c(-c2cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3ccc(C(F)(F)F)cc3=O)c2)c1C.
What is the InChIKey of (3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The InChIKey is UPBPZLRIFDEKOL-FWSPKVPQSA-N. The full InChI is InChI=1S/C58H69F3N6O8/c1-10-12-38-31-67(49(20-33(4)5)57(75)65-46(25-52(70)71)39-21-41(29-62-27-39)54-34(6)13-11-14-35(54)7)51(69)24-45(38)44-16-15-36(8)55(37(44)9)42-22-40(28-63-30-42)47(26-53(72)73)64-56(74)48(19-32(2)3)66-18-17-43(23-50(66)68)58(59,60)61/h11,13-18,21-23,27-30,32-33,38,45-49H,10,12,19-20,24-26,31H2,1-9H3,(H,64,74)(H,65,75)(H,70,71)(H,72,73)/t38?,45?,46-,47-,48?,49-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
(3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid has a molecular weight of 1035.22 g/mol, XLogP of 10.62, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[4-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-5-propylpiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146189694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).