(2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid

C84H107N9O7 — CID 146431523

About (2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid

(2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146431523) has the molecular formula C84H107N9O7 and a molecular weight of 1354.84 g/mol. Its IUPAC name is (2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146431523
• Molecular Formula: C84H107N9O7
• Molecular Weight: 1354.84 g/mol
• Exact Mass: 1353.83
• IUPAC Name: (2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@H](c1cc(C2CC2c2ccccc2[C@H](C(=O)O)N2CC[C@@H](OCCCCCc3ccc4c(n3)NCCC4)C2)ccc1C1CC1)N1CC[C@@H](CCCCCc2cc(-c3ccc(C4CC4)c([C@H](C(=O)O)N4CC[C@@H](CCCCCc5ccc6c(n5)NCCC6)C4)c3)c3c(n2)NCCC3)C1
• InChI: InChI=1S/C84H107N9O7/c94-82(95)76(93-45-39-65(53-93)100-46-11-3-8-20-63-34-30-59-18-13-41-86-80(59)89-63)69-23-10-9-22-68(69)73-50-72(73)61-32-36-67(57-27-28-57)75(48-61)78(84(98)99)92-44-38-55(52-92)16-5-2-7-21-64-49-71(70-24-14-42-87-81(70)90-64)60-31-35-66(56-25-26-56)74(47-60)77(83(96)97)91-43-37-54(51-91)15-4-1-6-19-62-33-29-58-17-12-40-85-79(58)88-62/h9-10,22-23,29-36,47-49,54-57,65,72-73,76-78H,1-8,11-21,24-28,37-46,50-53H2,(H,85,88)(H,86,89)(H,87,90)(H,94,95)(H,96,97)(H,98,99)/t54-,55-,65-,72?,73?,76-,77-,78+/m1/s1
• InChIKey: CPZLJLHNLLKHQZ-HRTYKVAISA-N
• XLogP: 15.77
• TPSA: 205.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1354.84
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (CID 146431523) is (2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1cc(C2CC2c2ccccc2[C@H](C(=O)O)N2CC[C@@H](OCCCCCc3ccc4c(n3)NCCC4)C2)ccc1C1CC1)N1CC[C@@H](CCCCCc2cc(-c3ccc(C4CC4)c([C@H](C(=O)O)N4CC[C@@H](CCCCCc5ccc6c(n5)NCCC6)C4)c3)c3c(n2)NCCC3)C1.

What is the InChIKey of (2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is CPZLJLHNLLKHQZ-HRTYKVAISA-N. The full InChI is InChI=1S/C84H107N9O7/c94-82(95)76(93-45-39-65(53-93)100-46-11-3-8-20-63-34-30-59-18-13-41-86-80(59)89-63)69-23-10-9-22-68(69)73-50-72(73)61-32-36-67(57-27-28-57)75(48-61)78(84(98)99)92-44-38-55(52-92)16-5-2-7-21-64-49-71(70-24-14-42-87-81(70)90-64)60-31-35-66(56-25-26-56)74(47-60)77(83(96)97)91-43-37-54(51-91)15-4-1-6-19-62-33-29-58-17-12-40-85-79(58)88-62/h9-10,22-23,29-36,47-49,54-57,65,72-73,76-78H,1-8,11-21,24-28,37-46,50-53H2,(H,85,88)(H,86,89)(H,87,90)(H,94,95)(H,96,97)(H,98,99)/t54-,55-,65-,72?,73?,76-,77-,78+/m1/s1.

What are the key properties of (2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?

(2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 1354.84 g/mol, XLogP of 15.77, 33 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[2-[3-[(S)-carboxy-[(3R)-3-[5-[4-[3-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]cyclopropyl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146431523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).