2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid

C33H42N6O7 — CID 170532677

About 2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid

2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid (PubChem CID 170532677) has the molecular formula C33H42N6O7 and a molecular weight of 634.73 g/mol. Its IUPAC name is 2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid
• PubChem CID: 170532677
• Molecular Formula: C33H42N6O7
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.31
• IUPAC Name: 2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid
• SMILES: CCCC(=O)N(C)CCn1nnc2c1-c1ccccc1N(C(=O)CCCCCNC(=O)OCCOCC(=O)O)Cc1ccccc1-2
• InChI: InChI=1S/C33H42N6O7/c1-3-11-28(40)37(2)18-19-39-32-26-14-8-9-15-27(26)38(22-24-12-6-7-13-25(24)31(32)35-36-39)29(41)16-5-4-10-17-34-33(44)46-21-20-45-23-30(42)43/h6-9,12-15H,3-5,10-11,16-23H2,1-2H3,(H,34,44)(H,42,43)
• InChIKey: QITCFRUJZBNNAR-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 156.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid (CID 170532677) is 2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid is CCCC(=O)N(C)CCn1nnc2c1-c1ccccc1N(C(=O)CCCCCNC(=O)OCCOCC(=O)O)Cc1ccccc1-2.

What is the InChIKey of 2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid?

The InChIKey is QITCFRUJZBNNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O7/c1-3-11-28(40)37(2)18-19-39-32-26-14-8-9-15-27(26)38(22-24-12-6-7-13-25(24)31(32)35-36-39)29(41)16-5-4-10-17-34-33(44)46-21-20-45-23-30(42)43/h6-9,12-15H,3-5,10-11,16-23H2,1-2H3,(H,34,44)(H,42,43).

What are the key properties of 2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid?

2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid has a molecular weight of 634.73 g/mol, XLogP of 4.11, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid is sourced from PubChem (CID 170532677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).