3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid

C34H40Cl2FN3O6 — CID 166679686

IUPAC3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid
SMILESCC(C(Cc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)c(F)c1)C(=O)O)N(CCO)CCO
InChIInChI=1S/C34H40Cl2FN3O6/c1-19(39(9-11-41)10-12-42)24(34(43)44)13-20-5-8-29(28(37)14-20)40-17-22-15-23(40)16-30(22)45-18-25-32(38-46-33(25)21-6-7-21)31-26(35)3-2-4-27(31)36/h2-5,8,14,19,21-24,30,41-42H,6-7,9-13,15-18H2,1H3,(H,43,44)/t19?,22-,23-,24?,30+/m0/s1
InChIKeyXHACHMQIDQYPRC-XKYXWRRWSA-N
MW676.61 g/mol
LogP5.77
Rot. Bonds15

About 3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid

3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid (PubChem CID 166679686) has the molecular formula C34H40Cl2FN3O6 and a molecular weight of 676.61 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid
PubChem CID166679686
Molecular FormulaC34H40Cl2FN3O6
Molecular Weight676.61 g/mol
Exact Mass675.23
IUPAC Name3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid
SMILESCC(C(Cc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)c(F)c1)C(=O)O)N(CCO)CCO
InChIInChI=1S/C34H40Cl2FN3O6/c1-19(39(9-11-41)10-12-42)24(34(43)44)13-20-5-8-29(28(37)14-20)40-17-22-15-23(40)16-30(22)45-18-25-32(38-46-33(25)21-6-7-21)31-26(35)3-2-4-27(31)36/h2-5,8,14,19,21-24,30,41-42H,6-7,9-13,15-18H2,1H3,(H,43,44)/t19?,22-,23-,24?,30+/m0/s1
InChIKeyXHACHMQIDQYPRC-XKYXWRRWSA-N
XLogP5.77
TPSA119.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.61
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid with MolForge

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Related Compounds

methyl 2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]acetate
CID 139364910
3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]butanoic acid
CID 139345357
4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,5-difluorobenzoic acid
CID 139345279
[3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid
CID 139345211
4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-3-methylbenzamide
CID 139345286
3-[3-cyano-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoic acid
CID 134284707
4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one
CID 153224850
4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide
CID 139345473
(5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146540964
(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 139345692
methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
CID 139345366
methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
CID 175693235

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid?
The IUPAC name of 3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid (CID 166679686) is 3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid?
The canonical SMILES for 3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid is CC(C(Cc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)c(F)c1)C(=O)O)N(CCO)CCO.
What is the InChIKey of 3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid?
The InChIKey is XHACHMQIDQYPRC-XKYXWRRWSA-N. The full InChI is InChI=1S/C34H40Cl2FN3O6/c1-19(39(9-11-41)10-12-42)24(34(43)44)13-20-5-8-29(28(37)14-20)40-17-22-15-23(40)16-30(22)45-18-25-32(38-46-33(25)21-6-7-21)31-26(35)3-2-4-27(31)36/h2-5,8,14,19,21-24,30,41-42H,6-7,9-13,15-18H2,1H3,(H,43,44)/t19?,22-,23-,24?,30+/m0/s1.
What are the key properties of 3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid?
3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid has a molecular weight of 676.61 g/mol, XLogP of 5.77, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)amino]-2-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methyl]butanoic acid is sourced from PubChem (CID 166679686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).