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

C30H32F2N2O5 — CID 177027548

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid
SMILESCOc1ccc(CN(C)C)c(OC)c1C1CCc2c(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cccc21
InChIInChI=1S/C30H32F2N2O5/c1-34(2)16-18-11-14-25(38-3)26(28(18)39-4)21-13-12-19-17(7-5-8-20(19)21)15-24(30(36)37)33-29(35)27-22(31)9-6-10-23(27)32/h5-11,14,21,24H,12-13,15-16H2,1-4H3,(H,33,35)(H,36,37)/t21?,24-/m0/s1
InChIKeyCTUJHKMYVXGHLF-FHZUCYEKSA-N
MW538.59 g/mol
LogP4.55
Rot. Bonds10

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

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid (PubChem CID 177027548) has the molecular formula C30H32F2N2O5 and a molecular weight of 538.59 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid
PubChem CID177027548
Molecular FormulaC30H32F2N2O5
Molecular Weight538.59 g/mol
Exact Mass538.23
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid
SMILESCOc1ccc(CN(C)C)c(OC)c1C1CCc2c(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cccc21
InChIInChI=1S/C30H32F2N2O5/c1-34(2)16-18-11-14-25(38-3)26(28(18)39-4)21-13-12-19-17(7-5-8-20(19)21)15-24(30(36)37)33-29(35)27-22(31)9-6-10-23(27)32/h5-11,14,21,24H,12-13,15-16H2,1-4H3,(H,33,35)(H,36,37)/t21?,24-/m0/s1
InChIKeyCTUJHKMYVXGHLF-FHZUCYEKSA-N
XLogP4.55
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid (CID 177027548) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid is COc1ccc(CN(C)C)c(OC)c1C1CCc2c(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cccc21.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The InChIKey is CTUJHKMYVXGHLF-FHZUCYEKSA-N. The full InChI is InChI=1S/C30H32F2N2O5/c1-34(2)16-18-11-14-25(38-3)26(28(18)39-4)21-13-12-19-17(7-5-8-20(19)21)15-24(30(36)37)33-29(35)27-22(31)9-6-10-23(27)32/h5-11,14,21,24H,12-13,15-16H2,1-4H3,(H,33,35)(H,36,37)/t21?,24-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid has a molecular weight of 538.59 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid is sourced from PubChem (CID 177027548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).