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

C54H70N8O4 — CID 146431629

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

(2S)-2-[(3R)-3-[5-[4-[5-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid (PubChem CID 146431629) has the molecular formula C54H70N8O4 and a molecular weight of 895.21 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-[5-[4-[5-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3R)-3-[5-[4-[5-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid
• PubChem CID: 146431629
• Molecular Formula: C54H70N8O4
• Molecular Weight: 895.21 g/mol
• Exact Mass: 894.55
• IUPAC Name: (2S)-2-[(3R)-3-[5-[4-[5-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid
• SMILES: O=C(O)[C@H](c1cccnc1C1CC1)N1CC[C@@H](CCCCCc2cc(-c3cnc(C4CC4)c([C@H](C(=O)O)N4CC[C@@H](CCCCCc5ccc6c(n5)NCCC6)C4)c3)c3c(n2)NCCC3)C1
• InChI: InChI=1S/C54H70N8O4/c63-53(64)49(44-16-9-25-55-47(44)37-17-18-37)61-28-23-35(33-61)11-4-2-6-14-42-31-45(43-15-8-27-57-52(43)60-42)40-30-46(48(58-32-40)38-19-20-38)50(54(65)66)62-29-24-36(34-62)10-3-1-5-13-41-22-21-39-12-7-26-56-51(39)59-41/h9,16,21-22,25,30-32,35-38,49-50H,1-8,10-15,17-20,23-24,26-29,33-34H2,(H,56,59)(H,57,60)(H,63,64)(H,65,66)/t35-,36-,49+,50-/m1/s1
• InChIKey: DSKILOGKMUCUCG-FJTHJKJPSA-N
• XLogP: 9.91
• TPSA: 156.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.21
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(3R)-3-[5-[4-[5-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid (CID 146431629) is (2S)-2-[(3R)-3-[5-[4-[5-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid.

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

The canonical SMILES for (2S)-2-[(3R)-3-[5-[4-[5-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid is O=C(O)[C@H](c1cccnc1C1CC1)N1CC[C@@H](CCCCCc2cc(-c3cnc(C4CC4)c([C@H](C(=O)O)N4CC[C@@H](CCCCCc5ccc6c(n5)NCCC6)C4)c3)c3c(n2)NCCC3)C1.

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

The InChIKey is DSKILOGKMUCUCG-FJTHJKJPSA-N. The full InChI is InChI=1S/C54H70N8O4/c63-53(64)49(44-16-9-25-55-47(44)37-17-18-37)61-28-23-35(33-61)11-4-2-6-14-42-31-45(43-15-8-27-57-52(43)60-42)40-30-46(48(58-32-40)38-19-20-38)50(54(65)66)62-29-24-36(34-62)10-3-1-5-13-41-22-21-39-12-7-26-56-51(39)59-41/h9,16,21-22,25,30-32,35-38,49-50H,1-8,10-15,17-20,23-24,26-29,33-34H2,(H,56,59)(H,57,60)(H,63,64)(H,65,66)/t35-,36-,49+,50-/m1/s1.

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

(2S)-2-[(3R)-3-[5-[4-[5-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid has a molecular weight of 895.21 g/mol, XLogP of 9.91, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R)-3-[5-[4-[5-[(R)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid is sourced from PubChem (CID 146431629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).