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

C54H62F3N7O8 — CID 155374640

IUPAC(3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cnc(C4CCN(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c5cnc(C(F)(F)F)c(-c6ccccc6C)c5)C(=O)C4)c3C)c2)c(=O)c1
InChIInChI=1S/C54H62F3N7O8/c1-29(2)17-43(63-15-13-31(5)19-45(63)65)52(71)61-41(23-47(67)68)36-20-38(27-58-26-36)49-33(7)25-59-50(34(49)8)35-14-16-64(46(66)22-35)44(18-30(3)4)53(72)62-42(24-48(69)70)37-21-40(39-12-10-9-11-32(39)6)51(60-28-37)54(55,56)57/h9-13,15,19-21,25-30,35,41-44H,14,16-18,22-24H2,1-8H3,(H,61,71)(H,62,72)(H,67,68)(H,69,70)/t35?,41-,42-,43-,44?/m0/s1
InChIKeyATDJFDSXZVLPCX-NCFXKVPJSA-N
MW994.12 g/mol
LogP8.99
Rot. Bonds19

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

(3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid (PubChem CID 155374640) has the molecular formula C54H62F3N7O8 and a molecular weight of 994.12 g/mol. Its IUPAC name is (3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid
PubChem CID155374640
Molecular FormulaC54H62F3N7O8
Molecular Weight994.12 g/mol
Exact Mass993.46
IUPAC Name(3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cnc(C4CCN(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c5cnc(C(F)(F)F)c(-c6ccccc6C)c5)C(=O)C4)c3C)c2)c(=O)c1
InChIInChI=1S/C54H62F3N7O8/c1-29(2)17-43(63-15-13-31(5)19-45(63)65)52(71)61-41(23-47(67)68)36-20-38(27-58-26-36)49-33(7)25-59-50(34(49)8)35-14-16-64(46(66)22-35)44(18-30(3)4)53(72)62-42(24-48(69)70)37-21-40(39-12-10-9-11-32(39)6)51(60-28-37)54(55,56)57/h9-13,15,19-21,25-30,35,41-44H,14,16-18,22-24H2,1-8H3,(H,61,71)(H,62,72)(H,67,68)(H,69,70)/t35?,41-,42-,43-,44?/m0/s1
InChIKeyATDJFDSXZVLPCX-NCFXKVPJSA-N
XLogP8.99
TPSA213.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.12
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]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-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid (CID 155374640) is (3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]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)O)c2cncc(-c3c(C)cnc(C4CCN(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c5cnc(C(F)(F)F)c(-c6ccccc6C)c5)C(=O)C4)c3C)c2)c(=O)c1.
What is the InChIKey of (3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The InChIKey is ATDJFDSXZVLPCX-NCFXKVPJSA-N. The full InChI is InChI=1S/C54H62F3N7O8/c1-29(2)17-43(63-15-13-31(5)19-45(63)65)52(71)61-41(23-47(67)68)36-20-38(27-58-26-36)49-33(7)25-59-50(34(49)8)35-14-16-64(46(66)22-35)44(18-30(3)4)53(72)62-42(24-48(69)70)37-21-40(39-12-10-9-11-32(39)6)51(60-28-37)54(55,56)57/h9-13,15,19-21,25-30,35,41-44H,14,16-18,22-24H2,1-8H3,(H,61,71)(H,62,72)(H,67,68)(H,69,70)/t35?,41-,42-,43-,44?/m0/s1.
What are the key properties of (3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
(3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid has a molecular weight of 994.12 g/mol, XLogP of 8.99, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 155374640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).