4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid

C33H40N2O6 — CID 134480383

IUPAC4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1NC(=O)C1C2CC(OCc3c(C4CCC5(CC4)CC5)noc3C3CC3)C3CC[C@@]321
InChIInChI=1S/C33H40N2O6/c1-2-39-26-15-20(31(37)38)5-6-24(26)34-30(36)27-23-16-25(22-9-12-33(22,23)27)40-17-21-28(35-41-29(21)19-3-4-19)18-7-10-32(11-8-18)13-14-32/h5-6,15,18-19,22-23,25,27H,2-4,7-14,16-17H2,1H3,(H,34,36)(H,37,38)/t22?,23?,25?,27?,33-/m1/s1
InChIKeyXIFLCUQRXOQBNM-YIMHDBFDSA-N
MW560.69 g/mol
LogP6.66
Rot. Bonds10

About 4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid

4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid (PubChem CID 134480383) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is 4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid
PubChem CID134480383
Molecular FormulaC33H40N2O6
Molecular Weight560.69 g/mol
Exact Mass560.29
IUPAC Name4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1NC(=O)C1C2CC(OCc3c(C4CCC5(CC4)CC5)noc3C3CC3)C3CC[C@@]321
InChIInChI=1S/C33H40N2O6/c1-2-39-26-15-20(31(37)38)5-6-24(26)34-30(36)27-23-16-25(22-9-12-33(22,23)27)40-17-21-28(35-41-29(21)19-3-4-19)18-7-10-32(11-8-18)13-14-32/h5-6,15,18-19,22-23,25,27H,2-4,7-14,16-17H2,1H3,(H,34,36)(H,37,38)/t22?,23?,25?,27?,33-/m1/s1
InChIKeyXIFLCUQRXOQBNM-YIMHDBFDSA-N
XLogP6.66
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid?
The IUPAC name of 4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid (CID 134480383) is 4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid.
What is the SMILES notation for 4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid?
The canonical SMILES for 4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1NC(=O)C1C2CC(OCc3c(C4CCC5(CC4)CC5)noc3C3CC3)C3CC[C@@]321.
What is the InChIKey of 4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid?
The InChIKey is XIFLCUQRXOQBNM-YIMHDBFDSA-N. The full InChI is InChI=1S/C33H40N2O6/c1-2-39-26-15-20(31(37)38)5-6-24(26)34-30(36)27-23-16-25(22-9-12-33(22,23)27)40-17-21-28(35-41-29(21)19-3-4-19)18-7-10-32(11-8-18)13-14-32/h5-6,15,18-19,22-23,25,27H,2-4,7-14,16-17H2,1H3,(H,34,36)(H,37,38)/t22?,23?,25?,27?,33-/m1/s1.
What are the key properties of 4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid?
4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid has a molecular weight of 560.69 g/mol, XLogP of 6.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]tricyclo[4.2.0.01,3]octane-2-carbonyl]amino]-3-ethoxybenzoic acid is sourced from PubChem (CID 134480383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).