2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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

C82H103N9O9 — CID 146431531

About 2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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

2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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 146431531) has the molecular formula C82H103N9O9 and a molecular weight of 1358.78 g/mol. Its IUPAC name is 2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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: 2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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: 146431531
• Molecular Formula: C82H103N9O9
• Molecular Weight: 1358.78 g/mol
• Exact Mass: 1357.79
• IUPAC Name: 2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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(c1ccccc1C1CC1c1ccc(C2CC2)c([C@@H](C(=O)O)N2CC[C@H](OCCCCc3cc(-c4ccc(C5CC5)c([C@H](C(=O)O)N5CC[C@H](OCCCCc6ccc7c(n6)NCCC7)C5)c4)c4c(n3)NCCC4)C2)c1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C82H103N9O9/c92-80(93)74(89-39-33-61(49-89)98-42-7-1-2-15-58-29-25-54-13-10-36-83-77(54)86-58)67-19-4-3-18-66(67)71-48-70(71)57-28-32-65(53-23-24-53)73(46-57)76(82(96)97)91-41-35-63(51-91)100-44-9-6-17-60-47-69(68-20-12-38-85-79(68)88-60)56-27-31-64(52-21-22-52)72(45-56)75(81(94)95)90-40-34-62(50-90)99-43-8-5-16-59-30-26-55-14-11-37-84-78(55)87-59/h3-4,18-19,25-32,45-47,52-53,61-63,70-71,74-76H,1-2,5-17,20-24,33-44,48-51H2,(H,83,86)(H,84,87)(H,85,88)(H,92,93)(H,94,95)(H,96,97)/t61-,62+,63+,70?,71?,74?,75-,76+/m1/s1
• InChIKey: CRUDPVXIDWRVDG-DEKHHOMCSA-N
• XLogP: 13.75
• TPSA: 224.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1358.78
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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 2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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 146431531) is 2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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 2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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 2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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(c1ccccc1C1CC1c1ccc(C2CC2)c([C@@H](C(=O)O)N2CC[C@H](OCCCCc3cc(-c4ccc(C5CC5)c([C@H](C(=O)O)N5CC[C@H](OCCCCc6ccc7c(n6)NCCC7)C5)c4)c4c(n3)NCCC4)C2)c1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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 CRUDPVXIDWRVDG-DEKHHOMCSA-N. The full InChI is InChI=1S/C82H103N9O9/c92-80(93)74(89-39-33-61(49-89)98-42-7-1-2-15-58-29-25-54-13-10-36-83-77(54)86-58)67-19-4-3-18-66(67)71-48-70(71)57-28-32-65(53-23-24-53)73(46-57)76(82(96)97)91-41-35-63(51-91)100-44-9-6-17-60-47-69(68-20-12-38-85-79(68)88-60)56-27-31-64(52-21-22-52)72(45-56)75(81(94)95)90-40-34-62(50-90)99-43-8-5-16-59-30-26-55-14-11-37-84-78(55)87-59/h3-4,18-19,25-32,45-47,52-53,61-63,70-71,74-76H,1-2,5-17,20-24,33-44,48-51H2,(H,83,86)(H,84,87)(H,85,88)(H,92,93)(H,94,95)(H,96,97)/t61-,62+,63+,70?,71?,74?,75-,76+/m1/s1.

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

2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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 1358.78 g/mol, XLogP of 13.75, 33 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[(S)-carboxy-[(3S)-3-[4-[4-[3-[(R)-carboxy-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]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 146431531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).