(2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid

C51H66N6O7 — CID 142419070

About (2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid

(2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid (PubChem CID 142419070) has the molecular formula C51H66N6O7 and a molecular weight of 875.12 g/mol. Its IUPAC name is (2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid
• PubChem CID: 142419070
• Molecular Formula: C51H66N6O7
• Molecular Weight: 875.12 g/mol
• Exact Mass: 874.50
• IUPAC Name: (2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid
• SMILES: CCc1ccccc1[C@H](C(=O)O)N1CC(OCCCCc2ccc3c(n2)NCC(OC(=O)C(c2ccccc2OC)N2CC[C@@H](OCCCCCc4ccc5c(n4)NCCC5)C2)C3)C1
• InChI: InChI=1S/C51H66N6O7/c1-3-35-14-6-7-18-43(35)46(50(58)59)57-33-42(34-57)63-29-12-10-17-39-24-22-37-30-41(31-53-49(37)55-39)64-51(60)47(44-19-8-9-20-45(44)61-2)56-27-25-40(32-56)62-28-11-4-5-16-38-23-21-36-15-13-26-52-48(36)54-38/h6-9,14,18-24,40-42,46-47H,3-5,10-13,15-17,25-34H2,1-2H3,(H,52,54)(H,53,55)(H,58,59)/t40-,41?,46-,47?/m1/s1
• InChIKey: ONYATJCRFOEPCV-DSEDIPHESA-N
• XLogP: 7.38
• TPSA: 147.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.12
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid (CID 142419070) is (2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid is CCc1ccccc1[C@H](C(=O)O)N1CC(OCCCCc2ccc3c(n2)NCC(OC(=O)C(c2ccccc2OC)N2CC[C@@H](OCCCCCc4ccc5c(n4)NCCC5)C2)C3)C1.

What is the InChIKey of (2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid?

The InChIKey is ONYATJCRFOEPCV-DSEDIPHESA-N. The full InChI is InChI=1S/C51H66N6O7/c1-3-35-14-6-7-18-43(35)46(50(58)59)57-33-42(34-57)63-29-12-10-17-39-24-22-37-30-41(31-53-49(37)55-39)64-51(60)47(44-19-8-9-20-45(44)61-2)56-27-25-40(32-56)62-28-11-4-5-16-38-23-21-36-15-13-26-52-48(36)54-38/h6-9,14,18-24,40-42,46-47H,3-5,10-13,15-17,25-34H2,1-2H3,(H,52,54)(H,53,55)(H,58,59)/t40-,41?,46-,47?/m1/s1.

What are the key properties of (2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid?

(2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid has a molecular weight of 875.12 g/mol, XLogP of 7.38, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-ethylphenyl)-2-[3-[4-[6-[2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]azetidin-1-yl]acetic acid is sourced from PubChem (CID 142419070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).