2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate

C37H50N6O7 — CID 167068779

About 2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate

2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate (PubChem CID 167068779) has the molecular formula C37H50N6O7 and a molecular weight of 690.84 g/mol. Its IUPAC name is 2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate
• PubChem CID: 167068779
• Molecular Formula: C37H50N6O7
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.37
• IUPAC Name: 2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate
• SMILES: CCNC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CC(=O)OCCOC)-c2ccccc21
• InChI: InChI=1S/C37H50N6O7/c1-7-38-35(47)36(2,3)19-21-50-37(4,5)18-20-39-30(44)16-17-31(45)42-24-26-12-8-9-13-27(26)34-33(28-14-10-11-15-29(28)42)40-41-43(34)25-32(46)49-23-22-48-6/h8-15H,7,16-25H2,1-6H3,(H,38,47)(H,39,44)
• InChIKey: RLGCRQYOLWSOPR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 153.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
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-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?

The IUPAC name of 2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate (CID 167068779) is 2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate.

What is the SMILES notation for 2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?

The canonical SMILES for 2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate is CCNC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CC(=O)OCCOC)-c2ccccc21.

What is the InChIKey of 2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?

The InChIKey is RLGCRQYOLWSOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O7/c1-7-38-35(47)36(2,3)19-21-50-37(4,5)18-20-39-30(44)16-17-31(45)42-24-26-12-8-9-13-27(26)34-33(28-14-10-11-15-29(28)42)40-41-43(34)25-32(46)49-23-22-48-6/h8-15H,7,16-25H2,1-6H3,(H,38,47)(H,39,44).

What are the key properties of 2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?

2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate has a molecular weight of 690.84 g/mol, XLogP of 4.28, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate is sourced from PubChem (CID 167068779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).