(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid

C29H28F2N4O5 — CID 170587187

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid
SMILESCN(C)CCc1cn(C)c(=O)n(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O
InChIInChI=1S/C29H28F2N4O5/c1-33(2)14-13-18-16-34(3)29(40)35(27(18)37)24-12-5-8-19-17(7-4-9-20(19)24)15-23(28(38)39)32-26(36)25-21(30)10-6-11-22(25)31/h4-12,16,23H,13-15H2,1-3H3,(H,32,36)(H,38,39)/t23-/m0/s1
InChIKeyTUCSTRKMONAKJW-QHCPKHFHSA-N
MW550.56 g/mol
LogP2.50
Rot. Bonds9

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587187) has the molecular formula C29H28F2N4O5 and a molecular weight of 550.56 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587187
Molecular FormulaC29H28F2N4O5
Molecular Weight550.56 g/mol
Exact Mass550.20
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid
SMILESCN(C)CCc1cn(C)c(=O)n(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O
InChIInChI=1S/C29H28F2N4O5/c1-33(2)14-13-18-16-34(3)29(40)35(27(18)37)24-12-5-8-19-17(7-4-9-20(19)24)15-23(28(38)39)32-26(36)25-21(30)10-6-11-22(25)31/h4-12,16,23H,13-15H2,1-3H3,(H,32,36)(H,38,39)/t23-/m0/s1
InChIKeyTUCSTRKMONAKJW-QHCPKHFHSA-N
XLogP2.50
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid (CID 170587187) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid is CN(C)CCc1cn(C)c(=O)n(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is TUCSTRKMONAKJW-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28F2N4O5/c1-33(2)14-13-18-16-34(3)29(40)35(27(18)37)24-12-5-8-19-17(7-4-9-20(19)24)15-23(28(38)39)32-26(36)25-21(30)10-6-11-22(25)31/h4-12,16,23H,13-15H2,1-3H3,(H,32,36)(H,38,39)/t23-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 550.56 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).