2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid

C48H58N8O6 — CID 146608513

About 2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid

2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146608513) has the molecular formula C48H58N8O6 and a molecular weight of 843.04 g/mol. Its IUPAC name is 2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146608513
• Molecular Formula: C48H58N8O6
• Molecular Weight: 843.04 g/mol
• Exact Mass: 842.45
• IUPAC Name: 2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(NCCCCc1ccc2c(n1)NCCC2)C1CN([C@H](C(=O)O)c2cccc(-c3cccc(C(C(=O)O)N4CC[C@H](C(=O)NCCCc5ccc6c(n5)NCCC6)C4)c3)c2)C1
• InChI: InChI=1S/C48H58N8O6/c57-45(52-24-7-15-40-19-17-32-13-6-23-50-44(32)54-40)37-20-25-55(28-37)41(47(59)60)35-10-3-8-33(26-35)34-9-4-11-36(27-34)42(48(61)62)56-29-38(30-56)46(58)51-21-2-1-14-39-18-16-31-12-5-22-49-43(31)53-39/h3-4,8-11,16-19,26-27,37-38,41-42H,1-2,5-7,12-15,20-25,28-30H2,(H,49,53)(H,50,54)(H,51,58)(H,52,57)(H,59,60)(H,61,62)/t37-,41?,42-/m0/s1
• InChIKey: HSMSWANQOUKIQV-AHIDVVORSA-N
• XLogP: 5.25
• TPSA: 189.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.04
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	6
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 2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid (CID 146608513) is 2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid is O=C(NCCCCc1ccc2c(n1)NCCC2)C1CN([C@H](C(=O)O)c2cccc(-c3cccc(C(C(=O)O)N4CC[C@H](C(=O)NCCCc5ccc6c(n5)NCCC6)C4)c3)c2)C1.

What is the InChIKey of 2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is HSMSWANQOUKIQV-AHIDVVORSA-N. The full InChI is InChI=1S/C48H58N8O6/c57-45(52-24-7-15-40-19-17-32-13-6-23-50-44(32)54-40)37-20-25-55(28-37)41(47(59)60)35-10-3-8-33(26-35)34-9-4-11-36(27-34)42(48(61)62)56-29-38(30-56)46(58)51-21-2-1-14-39-18-16-31-12-5-22-49-43(31)53-39/h3-4,8-11,16-19,26-27,37-38,41-42H,1-2,5-7,12-15,20-25,28-30H2,(H,49,53)(H,50,54)(H,51,58)(H,52,57)(H,59,60)(H,61,62)/t37-,41?,42-/m0/s1.

What are the key properties of 2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid?

2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 843.04 g/mol, XLogP of 5.25, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(S)-carboxy-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]methyl]phenyl]phenyl]-2-[(3S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146608513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).