(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid

C30H22F3N3O5S — CID 177292160

IUPAC(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)c4ccc(-c5cccc(C(F)(F)F)c5)s4)C(=O)O)cccc23)c1=O
InChIInChI=1S/C30H22F3N3O5S/c1-35-14-13-26(37)36(29(35)41)23-10-4-8-20-17(5-3-9-21(20)23)16-22(28(39)40)34-27(38)25-12-11-24(42-25)18-6-2-7-19(15-18)30(31,32)33/h2-15,22H,16H2,1H3,(H,34,38)(H,39,40)/t22-/m0/s1
InChIKeyFDFAHBRJXPLDAA-QFIPXVFZSA-N
MW593.58 g/mol
LogP4.86
Rot. Bonds7

About (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid

(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 177292160) has the molecular formula C30H22F3N3O5S and a molecular weight of 593.58 g/mol. Its IUPAC name is (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID177292160
Molecular FormulaC30H22F3N3O5S
Molecular Weight593.58 g/mol
Exact Mass593.12
IUPAC Name(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)c4ccc(-c5cccc(C(F)(F)F)c5)s4)C(=O)O)cccc23)c1=O
InChIInChI=1S/C30H22F3N3O5S/c1-35-14-13-26(37)36(29(35)41)23-10-4-8-20-17(5-3-9-21(20)23)16-22(28(39)40)34-27(38)25-12-11-24(42-25)18-6-2-7-19(15-18)30(31,32)33/h2-15,22H,16H2,1H3,(H,34,38)(H,39,40)/t22-/m0/s1
InChIKeyFDFAHBRJXPLDAA-QFIPXVFZSA-N
XLogP4.86
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.58
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
CID 170587486
(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
CID 170587434
(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid
CID 170588636
N-[(2S)-6-methylheptan-2-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 92760464
N-[5-(diethylamino)pentan-2-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 46082931
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
CID 170398692
N-(cycloheptylmethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 46083086
phenyl-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone
CID 135016793
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid
CID 170587976
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 67237992
N-[2-(cyclohexen-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 24720307
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid
CID 170398978

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid (CID 177292160) is (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid is Cn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)c4ccc(-c5cccc(C(F)(F)F)c5)s4)C(=O)O)cccc23)c1=O.
What is the InChIKey of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is FDFAHBRJXPLDAA-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H22F3N3O5S/c1-35-14-13-26(37)36(29(35)41)23-10-4-8-20-17(5-3-9-21(20)23)16-22(28(39)40)34-27(38)25-12-11-24(42-25)18-6-2-7-19(15-18)30(31,32)33/h2-15,22H,16H2,1H3,(H,34,38)(H,39,40)/t22-/m0/s1.
What are the key properties of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid?
(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 593.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 177292160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).