(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid

C24H21F2N3O5 — CID 170400434

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid
SMILESCn1ccc(=O)n([C@H]2CCc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc32)c1=O
InChIInChI=1S/C24H21F2N3O5/c1-28-11-10-20(30)29(24(28)34)19-9-8-14-13(4-2-5-15(14)19)12-18(23(32)33)27-22(31)21-16(25)6-3-7-17(21)26/h2-7,10-11,18-19H,8-9,12H2,1H3,(H,27,31)(H,32,33)/t18-,19-/m0/s1
InChIKeyRTPMPOQQUGZRSF-OALUTQOASA-N
MW469.44 g/mol
LogP1.79
Rot. Bonds6

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid (PubChem CID 170400434) has the molecular formula C24H21F2N3O5 and a molecular weight of 469.44 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid
PubChem CID170400434
Molecular FormulaC24H21F2N3O5
Molecular Weight469.44 g/mol
Exact Mass469.14
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid
SMILESCn1ccc(=O)n([C@H]2CCc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc32)c1=O
InChIInChI=1S/C24H21F2N3O5/c1-28-11-10-20(30)29(24(28)34)19-9-8-14-13(4-2-5-15(14)19)12-18(23(32)33)27-22(31)21-16(25)6-3-7-17(21)26/h2-7,10-11,18-19H,8-9,12H2,1H3,(H,27,31)(H,32,33)/t18-,19-/m0/s1
InChIKeyRTPMPOQQUGZRSF-OALUTQOASA-N
XLogP1.79
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[3-methyl-2,6-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]naphthalen-1-yl]propanoic acid
CID 170588500
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid
CID 170398978
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
CID 170398692
(2S)-2-[(2,6-difluoro-4-morpholin-5-id-4-ylbenzoyl)amino]-3-[(1S)-1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid;fermium
CID 177027639
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid
CID 177292059
methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate
CID 177027611
(2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820162
(2R)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820571
(2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170587253
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170587970
(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 177291903
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
CID 170589033

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid (CID 170400434) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid is Cn1ccc(=O)n([C@H]2CCc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc32)c1=O.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The InChIKey is RTPMPOQQUGZRSF-OALUTQOASA-N. The full InChI is InChI=1S/C24H21F2N3O5/c1-28-11-10-20(30)29(24(28)34)19-9-8-14-13(4-2-5-15(14)19)12-18(23(32)33)27-22(31)21-16(25)6-3-7-17(21)26/h2-7,10-11,18-19H,8-9,12H2,1H3,(H,27,31)(H,32,33)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid has a molecular weight of 469.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[(1S)-1-(3-methyl-2,6-dioxopyrimidin-1-yl)-2,3-dihydro-1H-inden-4-yl]propanoic acid is sourced from PubChem (CID 170400434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).