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

C62H74F2N8O8 — CID 146189676

IUPAC(3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cccc(Cc2ccc(C)c(-c3cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n4cc(CN5CC(F)(F)C5)ccc4=O)c3)c2C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccc(CCN(C)C)cc2=O)c1
InChIInChI=1S/C62H74F2N8O8/c1-37(2)21-52(71-20-18-42(23-55(71)74)17-19-69(8)9)60(79)67-51(28-57(77)78)47-26-49(32-66-30-47)59-39(5)11-10-12-45(59)24-44-15-13-40(6)58(41(44)7)48-25-46(29-65-31-48)50(27-56(75)76)68-61(80)53(22-38(3)4)72-34-43(14-16-54(72)73)33-70-35-62(63,64)36-70/h10-16,18,20,23,25-26,29-32,34,37-38,50-53H,17,19,21-22,24,27-28,33,35-36H2,1-9H3,(H,67,79)(H,68,80)(H,75,76)(H,77,78)/t50-,51-,52?,53+/m0/s1
InChIKeyOHQUGYKBQNXAMW-LGJZMAIKSA-N
MW1097.32 g/mol
LogP9.04
Rot. Bonds25

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

(3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 146189676) has the molecular formula C62H74F2N8O8 and a molecular weight of 1097.32 g/mol. Its IUPAC name is (3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
PubChem CID146189676
Molecular FormulaC62H74F2N8O8
Molecular Weight1097.32 g/mol
Exact Mass1096.56
IUPAC Name(3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cccc(Cc2ccc(C)c(-c3cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n4cc(CN5CC(F)(F)C5)ccc4=O)c3)c2C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccc(CCN(C)C)cc2=O)c1
InChIInChI=1S/C62H74F2N8O8/c1-37(2)21-52(71-20-18-42(23-55(71)74)17-19-69(8)9)60(79)67-51(28-57(77)78)47-26-49(32-66-30-47)59-39(5)11-10-12-45(59)24-44-15-13-40(6)58(41(44)7)48-25-46(29-65-31-48)50(27-56(75)76)68-61(80)53(22-38(3)4)72-34-43(14-16-54(72)73)33-70-35-62(63,64)36-70/h10-16,18,20,23,25-26,29-32,34,37-38,50-53H,17,19,21-22,24,27-28,33,35-36H2,1-9H3,(H,67,79)(H,68,80)(H,75,76)(H,77,78)/t50-,51-,52?,53+/m0/s1
InChIKeyOHQUGYKBQNXAMW-LGJZMAIKSA-N
XLogP9.04
TPSA209.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.32
LogP ≤ 59.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (CID 146189676) is (3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is Cc1cccc(Cc2ccc(C)c(-c3cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n4cc(CN5CC(F)(F)C5)ccc4=O)c3)c2C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccc(CCN(C)C)cc2=O)c1.
What is the InChIKey of (3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is OHQUGYKBQNXAMW-LGJZMAIKSA-N. The full InChI is InChI=1S/C62H74F2N8O8/c1-37(2)21-52(71-20-18-42(23-55(71)74)17-19-69(8)9)60(79)67-51(28-57(77)78)47-26-49(32-66-30-47)59-39(5)11-10-12-45(59)24-44-15-13-40(6)58(41(44)7)48-25-46(29-65-31-48)50(27-56(75)76)68-61(80)53(22-38(3)4)72-34-43(14-16-54(72)73)33-70-35-62(63,64)36-70/h10-16,18,20,23,25-26,29-32,34,37-38,50-53H,17,19,21-22,24,27-28,33,35-36H2,1-9H3,(H,67,79)(H,68,80)(H,75,76)(H,77,78)/t50-,51-,52?,53+/m0/s1.
What are the key properties of (3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
(3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 1097.32 g/mol, XLogP of 9.04, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[2-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 146189676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).