(2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid

C134H181N13O13 — CID 159936282

About (2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid

(2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid (PubChem CID 159936282) has the molecular formula C134H181N13O13 and a molecular weight of 2182.00 g/mol. Its IUPAC name is (2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid
• PubChem CID: 159936282
• Molecular Formula: C134H181N13O13
• Molecular Weight: 2182.00 g/mol
• Exact Mass: 2180.39
• IUPAC Name: (2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid
• SMILES: CCc1cc(C)ccc1[C@@H](C(=O)O)N1CC(OCCCCc2ccc3c(n2)NCCC3)C1.CCc1ccccc1[C@@H](C(=O)O)N1CC(OCCCCCc2ccc3c(n2)CCCC3)C1.CCc1ccccc1[C@H](C(=O)O)N1CC(OCCCCCc2ccc3c(n2)CCCC3)C1.CN(CCCCCc1ccc2c(n1)CCCC2)[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1.CN(CCCCCc1ccc2c(n1)CCCC2)[C@@H]1CCN([C@H](C(=O)O)c2ccccc2)C1
• InChI: InChI=1S/2C27H37N3O2.2C27H36N2O3.C26H35N3O3/c2*1-29(18-9-3-6-13-23-16-15-21-10-7-8-14-25(21)28-23)24-17-19-30(20-24)26(27(31)32)22-11-4-2-5-12-22;2*1-2-20-10-5-7-13-24(20)26(27(30)31)29-18-23(19-29)32-17-9-3-4-12-22-16-15-21-11-6-8-14-25(21)28-22;1-3-19-15-18(2)9-12-23(19)24(26(30)31)29-16-22(17-29)32-14-5-4-8-21-11-10-20-7-6-13-27-25(20)28-21/h2*2,4-5,11-12,15-16,24,26H,3,6-10,13-14,17-20H2,1H3,(H,31,32);2*5,7,10,13,15-16,23,26H,2-4,6,8-9,11-12,14,17-19H2,1H3,(H,30,31);9-12,15,22,24H,3-8,13-14,16-17H2,1-2H3,(H,27,28)(H,30,31)/t24-,26+;24-,26-;2*26-;24-/m11100/s1
• InChIKey: OAHFVZSQQDFHJP-WCHLFIPASA-N
• XLogP: 22.69
• TPSA: 313.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 52
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2182.00
LogP ≤ 5	22.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid?

The IUPAC name of (2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid (CID 159936282) is (2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid is CCc1cc(C)ccc1[C@@H](C(=O)O)N1CC(OCCCCc2ccc3c(n2)NCCC3)C1.CCc1ccccc1[C@@H](C(=O)O)N1CC(OCCCCCc2ccc3c(n2)CCCC3)C1.CCc1ccccc1[C@H](C(=O)O)N1CC(OCCCCCc2ccc3c(n2)CCCC3)C1.CN(CCCCCc1ccc2c(n1)CCCC2)[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1.CN(CCCCCc1ccc2c(n1)CCCC2)[C@@H]1CCN([C@H](C(=O)O)c2ccccc2)C1.

What is the InChIKey of (2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid?

The InChIKey is OAHFVZSQQDFHJP-WCHLFIPASA-N. The full InChI is InChI=1S/2C27H37N3O2.2C27H36N2O3.C26H35N3O3/c2*1-29(18-9-3-6-13-23-16-15-21-10-7-8-14-25(21)28-23)24-17-19-30(20-24)26(27(31)32)22-11-4-2-5-12-22;2*1-2-20-10-5-7-13-24(20)26(27(30)31)29-18-23(19-29)32-17-9-3-4-12-22-16-15-21-11-6-8-14-25(21)28-22;1-3-19-15-18(2)9-12-23(19)24(26(30)31)29-16-22(17-29)32-14-5-4-8-21-11-10-20-7-6-13-27-25(20)28-21/h2*2,4-5,11-12,15-16,24,26H,3,6-10,13-14,17-20H2,1H3,(H,31,32);2*5,7,10,13,15-16,23,26H,2-4,6,8-9,11-12,14,17-19H2,1H3,(H,30,31);9-12,15,22,24H,3-8,13-14,16-17H2,1-2H3,(H,27,28)(H,30,31)/t24-,26+;24-,26-;2*26-;24-/m11100/s1.

What are the key properties of (2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid?

(2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid has a molecular weight of 2182.00 g/mol, XLogP of 22.69, 52 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-ethyl-4-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid;(2S)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2R)-2-(2-ethylphenyl)-2-[3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]azetidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 159936282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).