2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid

C45H57ClN8O6 — CID 146607888

About 2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid

2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid (PubChem CID 146607888) has the molecular formula C45H57ClN8O6 and a molecular weight of 841.45 g/mol. Its IUPAC name is 2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid
• PubChem CID: 146607888
• Molecular Formula: C45H57ClN8O6
• Molecular Weight: 841.45 g/mol
• Exact Mass: 840.41
• IUPAC Name: 2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid
• SMILES: CC(CCNC(=O)C1CCN(C(C(=O)O)c2ccc(C(C(=O)O)N3C[C@@H]4C(C(=O)NCCCc5ccc6c(n5)NCCC6)[C@@H]4C3)c(Cl)c2)CC1)c1ccc2c(n1)NCCC2
• InChI: InChI=1S/C45H57ClN8O6/c1-26(36-13-10-28-6-3-18-48-41(28)52-36)14-20-50-42(55)29-15-21-53(22-16-29)38(44(57)58)30-9-12-32(35(46)23-30)39(45(59)60)54-24-33-34(25-54)37(33)43(56)49-19-4-7-31-11-8-27-5-2-17-47-40(27)51-31/h8-13,23,26,29,33-34,37-39H,2-7,14-22,24-25H2,1H3,(H,47,51)(H,48,52)(H,49,56)(H,50,55)(H,57,58)(H,59,60)/t26?,33-,34+,37?,38?,39?
• InChIKey: ICINGKUGKQQOMC-BYDJOPGKSA-N
• XLogP: 5.05
• TPSA: 189.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.45
LogP ≤ 5	5.05
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-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid (CID 146607888) is 2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid is CC(CCNC(=O)C1CCN(C(C(=O)O)c2ccc(C(C(=O)O)N3C[C@@H]4C(C(=O)NCCCc5ccc6c(n5)NCCC6)[C@@H]4C3)c(Cl)c2)CC1)c1ccc2c(n1)NCCC2.

What is the InChIKey of 2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid?

The InChIKey is ICINGKUGKQQOMC-BYDJOPGKSA-N. The full InChI is InChI=1S/C45H57ClN8O6/c1-26(36-13-10-28-6-3-18-48-41(28)52-36)14-20-50-42(55)29-15-21-53(22-16-29)38(44(57)58)30-9-12-32(35(46)23-30)39(45(59)60)54-24-33-34(25-54)37(33)43(56)49-19-4-7-31-11-8-27-5-2-17-47-40(27)51-31/h8-13,23,26,29,33-34,37-39H,2-7,14-22,24-25H2,1H3,(H,47,51)(H,48,52)(H,49,56)(H,50,55)(H,57,58)(H,59,60)/t26?,33-,34+,37?,38?,39?.

What are the key properties of 2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid?

2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid has a molecular weight of 841.45 g/mol, XLogP of 5.05, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[carboxy-[(1S,5R)-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-chlorophenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 146607888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).