4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid

C31H33Cl2N3O6 — CID 134528781

IUPAC4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(C(=O)O)ccc1NC(=O)N1C2CC[C@H]1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
InChIInChI=1S/C31H33Cl2N3O6/c1-16(2)41-26-12-18(30(37)38)8-11-25(26)34-31(39)36-19-9-10-20(36)14-21(13-19)40-15-22-28(35-42-29(22)17-6-7-17)27-23(32)4-3-5-24(27)33/h3-5,8,11-12,16-17,19-21H,6-7,9-10,13-15H2,1-2H3,(H,34,39)(H,37,38)/t19-,20?,21?/m0/s1
InChIKeyNIOMMHKPYJLXMJ-MWXLCCTBSA-N
MW614.53 g/mol
LogP7.76
Rot. Bonds9

About 4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid

4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid (PubChem CID 134528781) has the molecular formula C31H33Cl2N3O6 and a molecular weight of 614.53 g/mol. Its IUPAC name is 4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid
PubChem CID134528781
Molecular FormulaC31H33Cl2N3O6
Molecular Weight614.53 g/mol
Exact Mass613.17
IUPAC Name4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(C(=O)O)ccc1NC(=O)N1C2CC[C@H]1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
InChIInChI=1S/C31H33Cl2N3O6/c1-16(2)41-26-12-18(30(37)38)8-11-25(26)34-31(39)36-19-9-10-20(36)14-21(13-19)40-15-22-28(35-42-29(22)17-6-7-17)27-23(32)4-3-5-24(27)33/h3-5,8,11-12,16-17,19-21H,6-7,9-10,13-15H2,1-2H3,(H,34,39)(H,37,38)/t19-,20?,21?/m0/s1
InChIKeyNIOMMHKPYJLXMJ-MWXLCCTBSA-N
XLogP7.76
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.53
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methylbenzoate
CID 134532983
4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid
CID 134528902
(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 134528969
4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid
CID 171357167
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 134532920
(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 134528705
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 134532969
methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate
CID 134480184
3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid
CID 134532967
2-[[(1S,3R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]-methylamino]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
CID 139407029
methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate
CID 134528984
methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5-pyridin-3-ylbenzoate
CID 134533142

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid (CID 134528781) is 4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid is CC(C)Oc1cc(C(=O)O)ccc1NC(=O)N1C2CC[C@H]1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2.
What is the InChIKey of 4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid?
The InChIKey is NIOMMHKPYJLXMJ-MWXLCCTBSA-N. The full InChI is InChI=1S/C31H33Cl2N3O6/c1-16(2)41-26-12-18(30(37)38)8-11-25(26)34-31(39)36-19-9-10-20(36)14-21(13-19)40-15-22-28(35-42-29(22)17-6-7-17)27-23(32)4-3-5-24(27)33/h3-5,8,11-12,16-17,19-21H,6-7,9-10,13-15H2,1-2H3,(H,34,39)(H,37,38)/t19-,20?,21?/m0/s1.
What are the key properties of 4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid?
4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid has a molecular weight of 614.53 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 134528781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).