(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C46H67N7O9 — CID 178050116

About (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 178050116) has the molecular formula C46H67N7O9 and a molecular weight of 862.08 g/mol. Its IUPAC name is (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• PubChem CID: 178050116
• Molecular Formula: C46H67N7O9
• Molecular Weight: 862.08 g/mol
• Exact Mass: 861.50
• IUPAC Name: (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• SMILES: Cc1cc(C)n(-c2cc(OCCOCCOCC(=O)NCCCCCC(=O)N3C[C@H](O)C[C@H]3CO)cc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
• InChI: InChI=1S/C46H67N7O9/c1-32-21-33(2)53(50-32)39-22-36(37(24-45(58)59)28-51-16-13-34(27-51)9-11-38-12-10-35-7-6-15-48-46(35)49-38)23-42(26-39)62-20-19-60-17-18-61-31-43(56)47-14-5-3-4-8-44(57)52-29-41(55)25-40(52)30-54/h10,12,21-23,26,34,37,40-41,54-55H,3-9,11,13-20,24-25,27-31H2,1-2H3,(H,47,56)(H,48,49)(H,58,59)/t34-,37-,40+,41-/m1/s1
• InChIKey: HEYHTXDNPKPCMI-OBAJAIETSA-N
• XLogP: 3.80
• TPSA: 200.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.08
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	5
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 (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The IUPAC name of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 178050116) is (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

What is the SMILES notation for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The canonical SMILES for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is Cc1cc(C)n(-c2cc(OCCOCCOCC(=O)NCCCCCC(=O)N3C[C@H](O)C[C@H]3CO)cc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.

What is the InChIKey of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The InChIKey is HEYHTXDNPKPCMI-OBAJAIETSA-N. The full InChI is InChI=1S/C46H67N7O9/c1-32-21-33(2)53(50-32)39-22-36(37(24-45(58)59)28-51-16-13-34(27-51)9-11-38-12-10-35-7-6-15-48-46(35)49-38)23-42(26-39)62-20-19-60-17-18-61-31-43(56)47-14-5-3-4-8-44(57)52-29-41(55)25-40(52)30-54/h10,12,21-23,26,34,37,40-41,54-55H,3-9,11,13-20,24-25,27-31H2,1-2H3,(H,47,56)(H,48,49)(H,58,59)/t34-,37-,40+,41-/m1/s1.

What are the key properties of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 862.08 g/mol, XLogP of 3.80, 25 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-[2-[2-[2-[[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 178050116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).