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

C53H66F3N7O8 — CID 146183020

IUPAC(3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)OCC(C)CC(C(=O)N[C@@H](CC(=O)O)c2cnc(C(F)(F)F)c(-c3ccccc3C)c2)N2CCCCC2=O)c2ccnc(N3[C@H](C)CC[C@@H]3C)c2)c(=O)c1
InChIInChI=1S/C53H66F3N7O8/c1-31(2)22-43(62-21-18-32(3)24-47(62)65)51(69)60-42(37-17-19-57-45(26-37)63-35(6)15-16-36(63)7)28-49(68)71-30-33(4)23-44(61-20-11-10-14-46(61)64)52(70)59-41(27-48(66)67)38-25-40(39-13-9-8-12-34(39)5)50(58-29-38)53(54,55)56/h8-9,12-13,17-19,21,24-26,29,31,33,35-36,41-44H,10-11,14-16,20,22-23,27-28,30H2,1-7H3,(H,59,70)(H,60,69)(H,66,67)/t33?,35-,36+,41-,42-,43-,44?/m0/s1
InChIKeyJLWXBSQTVJIDSI-WBWMQPONSA-N
MW986.15 g/mol
LogP8.44
Rot. Bonds20

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

(3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid (PubChem CID 146183020) has the molecular formula C53H66F3N7O8 and a molecular weight of 986.15 g/mol. Its IUPAC name is (3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid
PubChem CID146183020
Molecular FormulaC53H66F3N7O8
Molecular Weight986.15 g/mol
Exact Mass985.49
IUPAC Name(3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)OCC(C)CC(C(=O)N[C@@H](CC(=O)O)c2cnc(C(F)(F)F)c(-c3ccccc3C)c2)N2CCCCC2=O)c2ccnc(N3[C@H](C)CC[C@@H]3C)c2)c(=O)c1
InChIInChI=1S/C53H66F3N7O8/c1-31(2)22-43(62-21-18-32(3)24-47(62)65)51(69)60-42(37-17-19-57-45(26-37)63-35(6)15-16-36(63)7)28-49(68)71-30-33(4)23-44(61-20-11-10-14-46(61)64)52(70)59-41(27-48(66)67)38-25-40(39-13-9-8-12-34(39)5)50(58-29-38)53(54,55)56/h8-9,12-13,17-19,21,24-26,29,31,33,35-36,41-44H,10-11,14-16,20,22-23,27-28,30H2,1-7H3,(H,59,70)(H,60,69)(H,66,67)/t33?,35-,36+,41-,42-,43-,44?/m0/s1
InChIKeyJLWXBSQTVJIDSI-WBWMQPONSA-N
XLogP8.44
TPSA193.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.15
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid (CID 146183020) is (3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid is Cc1ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)OCC(C)CC(C(=O)N[C@@H](CC(=O)O)c2cnc(C(F)(F)F)c(-c3ccccc3C)c2)N2CCCCC2=O)c2ccnc(N3[C@H](C)CC[C@@H]3C)c2)c(=O)c1.
What is the InChIKey of (3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The InChIKey is JLWXBSQTVJIDSI-WBWMQPONSA-N. The full InChI is InChI=1S/C53H66F3N7O8/c1-31(2)22-43(62-21-18-32(3)24-47(62)65)51(69)60-42(37-17-19-57-45(26-37)63-35(6)15-16-36(63)7)28-49(68)71-30-33(4)23-44(61-20-11-10-14-46(61)64)52(70)59-41(27-48(66)67)38-25-40(39-13-9-8-12-34(39)5)50(58-29-38)53(54,55)56/h8-9,12-13,17-19,21,24-26,29,31,33,35-36,41-44H,10-11,14-16,20,22-23,27-28,30H2,1-7H3,(H,59,70)(H,60,69)(H,66,67)/t33?,35-,36+,41-,42-,43-,44?/m0/s1.
What are the key properties of (3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
(3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid has a molecular weight of 986.15 g/mol, XLogP of 8.44, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[(3S)-3-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146183020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).