2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid

C49H79N3O8 — CID 69487467

About 2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid

2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid (PubChem CID 69487467) has the molecular formula C49H79N3O8 and a molecular weight of 838.18 g/mol. Its IUPAC name is 2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid
• PubChem CID: 69487467
• Molecular Formula: C49H79N3O8
• Molecular Weight: 838.18 g/mol
• Exact Mass: 837.59
• IUPAC Name: 2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid
• SMILES: CC1CCC2C(C)(C)C2(OCN(CCN(COC23CC(C)CCC2C3(C)C)CC(=O)O)CCN(COC23CC(C)CCC2C3(C)C)C(COCc2ccccc2)C(=O)O)C1
• InChI: InChI=1S/C49H79N3O8/c1-34-15-18-39-44(4,5)47(39,25-34)58-31-50(21-22-51(28-42(53)54)32-59-48-26-35(2)16-19-40(48)45(48,6)7)23-24-52(33-60-49-27-36(3)17-20-41(49)46(49,8)9)38(43(55)56)30-57-29-37-13-11-10-12-14-37/h10-14,34-36,38-41H,15-33H2,1-9H3,(H,53,54)(H,55,56)
• InChIKey: LBZGPRHVQANGIB-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 121.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.18
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid?

The IUPAC name of 2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid (CID 69487467) is 2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid.

What is the SMILES notation for 2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid?

The canonical SMILES for 2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid is CC1CCC2C(C)(C)C2(OCN(CCN(COC23CC(C)CCC2C3(C)C)CC(=O)O)CCN(COC23CC(C)CCC2C3(C)C)C(COCc2ccccc2)C(=O)O)C1.

What is the InChIKey of 2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid?

The InChIKey is LBZGPRHVQANGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H79N3O8/c1-34-15-18-39-44(4,5)47(39,25-34)58-31-50(21-22-51(28-42(53)54)32-59-48-26-35(2)16-19-40(48)45(48,6)7)23-24-52(33-60-49-27-36(3)17-20-41(49)46(49,8)9)38(43(55)56)30-57-29-37-13-11-10-12-14-37/h10-14,34-36,38-41H,15-33H2,1-9H3,(H,53,54)(H,55,56).

What are the key properties of 2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid?

2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid has a molecular weight of 838.18 g/mol, XLogP of 8.21, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[carboxymethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]ethyl-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxymethyl]amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 69487467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).