2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid

C56H70N8O8 — CID 146430702

About 2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid

2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid (PubChem CID 146430702) has the molecular formula C56H70N8O8 and a molecular weight of 983.22 g/mol. Its IUPAC name is 2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid
• PubChem CID: 146430702
• Molecular Formula: C56H70N8O8
• Molecular Weight: 983.22 g/mol
• Exact Mass: 982.53
• IUPAC Name: 2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid
• SMILES: CC(C)c1nc2c(C(C(=O)O)N3CC[C@@H](OCCCCc4ccc5c(n4)NC(CC(C)c4nc6cccc(C(C(=O)O)N7CC[C@@H](OCCCCc8ccc9c(n8)NCCC9)C7)c6o4)CC5)C3)cccc2o1
• InChI: InChI=1S/C56H70N8O8/c1-34(2)53-62-47-43(14-9-17-46(47)71-53)48(55(65)66)63-27-24-41(32-63)69-30-7-5-13-39-22-19-37-20-23-40(60-52(37)59-39)31-35(3)54-61-45-16-8-15-44(50(45)72-54)49(56(67)68)64-28-25-42(33-64)70-29-6-4-12-38-21-18-36-11-10-26-57-51(36)58-38/h8-9,14-19,21-22,34-35,40-42,48-49H,4-7,10-13,20,23-33H2,1-3H3,(H,57,58)(H,59,60)(H,65,66)(H,67,68)/t35?,40?,41-,42-,48?,49?/m1/s1
• InChIKey: MTPNVBJLTYKLPU-KFWDGRGNSA-N
• XLogP: 9.64
• TPSA: 201.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.22
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid?

The IUPAC name of 2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid (CID 146430702) is 2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid.

What is the SMILES notation for 2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid?

The canonical SMILES for 2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid is CC(C)c1nc2c(C(C(=O)O)N3CC[C@@H](OCCCCc4ccc5c(n4)NC(CC(C)c4nc6cccc(C(C(=O)O)N7CC[C@@H](OCCCCc8ccc9c(n8)NCCC9)C7)c6o4)CC5)C3)cccc2o1.

What is the InChIKey of 2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid?

The InChIKey is MTPNVBJLTYKLPU-KFWDGRGNSA-N. The full InChI is InChI=1S/C56H70N8O8/c1-34(2)53-62-47-43(14-9-17-46(47)71-53)48(55(65)66)63-27-24-41(32-63)69-30-7-5-13-39-22-19-37-20-23-40(60-52(37)59-39)31-35(3)54-61-45-16-8-15-44(50(45)72-54)49(56(67)68)64-28-25-42(33-64)70-29-6-4-12-38-21-18-36-11-10-26-57-51(36)58-38/h8-9,14-19,21-22,34-35,40-42,48-49H,4-7,10-13,20,23-33H2,1-3H3,(H,57,58)(H,59,60)(H,65,66)(H,67,68)/t35?,40?,41-,42-,48?,49?/m1/s1.

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

2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid has a molecular weight of 983.22 g/mol, XLogP of 9.64, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[4-[7-[2-[7-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-propan-2-yl-1,3-benzoxazol-4-yl)acetic acid is sourced from PubChem (CID 146430702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).