trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid

C98H125N9O23 — CID 163807560

About trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 163807560) has the molecular formula C98H125N9O23 and a molecular weight of 1797.12 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 163807560
• Molecular Formula: C98H125N9O23
• Molecular Weight: 1797.12 g/mol
• Exact Mass: 1795.89
• IUPAC Name: trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
• SMILES: CN(C(=O)OCc1nocc1-c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)cc1)C1CCCC1.CN(C(=O)OCc1ocnc1-c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)cc1)C1CCCC1.Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CNC(=O)N(C)C1CCCC1.Cc1onc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1COC(=O)N(C)C1CCCC1
• InChI: InChI=1S/C25H33N3O5.C25H32N2O6.2C24H30N2O6/c1-16-22(15-26-25(31)28(2)19-7-3-4-8-19)23(33-27-16)17-10-12-20(13-11-17)32-21-9-5-6-18(14-21)24(29)30;1-16-22(15-31-25(30)27(2)19-7-3-4-8-19)23(26-33-16)17-10-12-20(13-11-17)32-21-9-5-6-18(14-21)24(28)29;1-26(18-6-2-3-7-18)24(29)30-14-21-22(25-15-31-21)16-9-11-19(12-10-16)32-20-8-4-5-17(13-20)23(27)28;1-26(18-6-2-3-7-18)24(29)30-15-22-21(14-31-25-22)16-9-11-19(12-10-16)32-20-8-4-5-17(13-20)23(27)28/h10-13,18-19,21H,3-9,14-15H2,1-2H3,(H,26,31)(H,29,30);10-13,18-19,21H,3-9,14-15H2,1-2H3,(H,28,29);9-12,15,17-18,20H,2-8,13-14H2,1H3,(H,27,28);9-12,14,17-18,20H,2-8,13,15H2,1H3,(H,27,28)/t2*18-,21-;2*17-,20-/m0000/s1
• InChIKey: NKIMMLIEUBMIBD-MBXFGGIQSA-N
• XLogP: 19.69
• TPSA: 411.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1797.12
LogP ≤ 5	19.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 163807560) is trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid is CN(C(=O)OCc1nocc1-c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)cc1)C1CCCC1.CN(C(=O)OCc1ocnc1-c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)cc1)C1CCCC1.Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CNC(=O)N(C)C1CCCC1.Cc1onc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1COC(=O)N(C)C1CCCC1.

What is the InChIKey of trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is NKIMMLIEUBMIBD-MBXFGGIQSA-N. The full InChI is InChI=1S/C25H33N3O5.C25H32N2O6.2C24H30N2O6/c1-16-22(15-26-25(31)28(2)19-7-3-4-8-19)23(33-27-16)17-10-12-20(13-11-17)32-21-9-5-6-18(14-21)24(29)30;1-16-22(15-31-25(30)27(2)19-7-3-4-8-19)23(26-33-16)17-10-12-20(13-11-17)32-21-9-5-6-18(14-21)24(28)29;1-26(18-6-2-3-7-18)24(29)30-14-21-22(25-15-31-21)16-9-11-19(12-10-16)32-20-8-4-5-17(13-20)23(27)28;1-26(18-6-2-3-7-18)24(29)30-15-22-21(14-31-25-22)16-9-11-19(12-10-16)32-20-8-4-5-17(13-20)23(27)28/h10-13,18-19,21H,3-9,14-15H2,1-2H3,(H,26,31)(H,29,30);10-13,18-19,21H,3-9,14-15H2,1-2H3,(H,28,29);9-12,15,17-18,20H,2-8,13-14H2,1H3,(H,27,28);9-12,14,17-18,20H,2-8,13,15H2,1H3,(H,27,28)/t2*18-,21-;2*17-,20-/m0000/s1.

What are the key properties of trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 1797.12 g/mol, XLogP of 19.69, 28 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163807560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).