(3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid

C54H58F3N7O8 — CID 146186665

IUPAC(3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
SMILESCc1ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)OCC(C)CC(C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C(F)(F)F)c2)N2CCCCC2=O)c2cncc(-c3ccccc3C#N)c2)c(=O)c1
InChIInChI=1S/C54H58F3N7O8/c1-32(2)19-45(64-18-16-33(3)21-48(64)66)52(70)62-44(38-22-37(27-59-28-38)41-13-7-6-12-36(41)26-58)25-50(69)72-31-34(4)20-46(63-17-9-8-15-47(63)65)53(71)61-43(24-49(67)68)39-23-40(30-60-29-39)51-35(5)11-10-14-42(51)54(55,56)57/h6-7,10-14,16,18,21-23,27-30,32,34,43-46H,8-9,15,17,19-20,24-25,31H2,1-5H3,(H,61,71)(H,62,70)(H,67,68)/t34?,43-,44-,45?,46?/m0/s1
InChIKeyAXEMCIQGULUTBP-XEZXMINPSA-N
MW990.09 g/mol
LogP8.60
Rot. Bonds20

About (3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid

(3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid (PubChem CID 146186665) has the molecular formula C54H58F3N7O8 and a molecular weight of 990.09 g/mol. Its IUPAC name is (3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
PubChem CID146186665
Molecular FormulaC54H58F3N7O8
Molecular Weight990.09 g/mol
Exact Mass989.43
IUPAC Name(3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
SMILESCc1ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)OCC(C)CC(C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C(F)(F)F)c2)N2CCCCC2=O)c2cncc(-c3ccccc3C#N)c2)c(=O)c1
InChIInChI=1S/C54H58F3N7O8/c1-32(2)19-45(64-18-16-33(3)21-48(64)66)52(70)62-44(38-22-37(27-59-28-38)41-13-7-6-12-36(41)26-58)25-50(69)72-31-34(4)20-46(63-17-9-8-15-47(63)65)53(71)61-43(24-49(67)68)39-23-40(30-60-29-39)51-35(5)11-10-14-42(51)54(55,56)57/h6-7,10-14,16,18,21-23,27-30,32,34,43-46H,8-9,15,17,19-20,24-25,31H2,1-5H3,(H,61,71)(H,62,70)(H,67,68)/t34?,43-,44-,45?,46?/m0/s1
InChIKeyAXEMCIQGULUTBP-XEZXMINPSA-N
XLogP8.60
TPSA213.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.09
LogP ≤ 58.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid (CID 146186665) is (3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid is Cc1ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)OCC(C)CC(C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C(F)(F)F)c2)N2CCCCC2=O)c2cncc(-c3ccccc3C#N)c2)c(=O)c1.
What is the InChIKey of (3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The InChIKey is AXEMCIQGULUTBP-XEZXMINPSA-N. The full InChI is InChI=1S/C54H58F3N7O8/c1-32(2)19-45(64-18-16-33(3)21-48(64)66)52(70)62-44(38-22-37(27-59-28-38)41-13-7-6-12-36(41)26-58)25-50(69)72-31-34(4)20-46(63-17-9-8-15-47(63)65)53(71)61-43(24-49(67)68)39-23-40(30-60-29-39)51-35(5)11-10-14-42(51)54(55,56)57/h6-7,10-14,16,18,21-23,27-30,32,34,43-46H,8-9,15,17,19-20,24-25,31H2,1-5H3,(H,61,71)(H,62,70)(H,67,68)/t34?,43-,44-,45?,46?/m0/s1.
What are the key properties of (3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
(3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid has a molecular weight of 990.09 g/mol, XLogP of 8.60, 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-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[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-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146186665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).