(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

C34H37F2FmN2O7- — CID 177027639

IUPAC(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
SMILESCCOCc1cc(OC)c([C@H]2CCc3c(C[C@H](NC(=O)c4c(F)cc(N5[CH-]COCC5)cc4F)C(=O)O)cccc32)c(OC)c1.[Fm]
InChIInChI=1S/C34H37F2N2O7.Fm/c1-4-44-19-20-14-29(42-2)31(30(15-20)43-3)25-9-8-23-21(6-5-7-24(23)25)16-28(34(40)41)37-33(39)32-26(35)17-22(18-27(32)36)38-10-12-45-13-11-38;/h5-7,10,14-15,17-18,25,28H,4,8-9,11-13,16,19H2,1-3H3,(H,37,39)(H,40,41);/q-1;/t25-,28-;/m0./s1
InChIKeyJEJDZOZYFOOHEL-ZQMQDSOPSA-N
MW880.67 g/mol
LogP5.02
Rot. Bonds12

About (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

(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 (PubChem CID 177027639) has the molecular formula C34H37F2FmN2O7- and a molecular weight of 880.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177027639
Molecular FormulaC34H37F2FmN2O7-
Molecular Weight880.67 g/mol
Exact Mass880.35
IUPAC Name(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
SMILESCCOCc1cc(OC)c([C@H]2CCc3c(C[C@H](NC(=O)c4c(F)cc(N5[CH-]COCC5)cc4F)C(=O)O)cccc32)c(OC)c1.[Fm]
InChIInChI=1S/C34H37F2N2O7.Fm/c1-4-44-19-20-14-29(42-2)31(30(15-20)43-3)25-9-8-23-21(6-5-7-24(23)25)16-28(34(40)41)37-33(39)32-26(35)17-22(18-27(32)36)38-10-12-45-13-11-38;/h5-7,10,14-15,17-18,25,28H,4,8-9,11-13,16,19H2,1-3H3,(H,37,39)(H,40,41);/q-1;/t25-,28-;/m0./s1
InChIKeyJEJDZOZYFOOHEL-ZQMQDSOPSA-N
XLogP5.02
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.67
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-[(1R)-1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177027508
2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-(2,3-dihydro-1H-inden-4-yl)propanoic acid;1-(2,4-dimethoxyphenyl)-N,N-dimethylmethanamine;fluoroform
CID 177027469
2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
CID 146584593
(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
2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583576
(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 158808324
methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177027428
(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
CID 163465229
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146565603
methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate
CID 158854367
(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid
CID 146615314
5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate
CID 177030263

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOCc1cc(OC)c([C@H]2CCc3c(C[C@H](NC(=O)c4c(F)cc(N5[CH-]COCC5)cc4F)C(=O)O)cccc32)c(OC)c1.[Fm].
What is the InChIKey of (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?
The InChIKey is JEJDZOZYFOOHEL-ZQMQDSOPSA-N. The full InChI is InChI=1S/C34H37F2N2O7.Fm/c1-4-44-19-20-14-29(42-2)31(30(15-20)43-3)25-9-8-23-21(6-5-7-24(23)25)16-28(34(40)41)37-33(39)32-26(35)17-22(18-27(32)36)38-10-12-45-13-11-38;/h5-7,10,14-15,17-18,25,28H,4,8-9,11-13,16,19H2,1-3H3,(H,37,39)(H,40,41);/q-1;/t25-,28-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 880.67 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177027639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).