N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide

C45H65N9O7 — CID 178093766

About N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide

N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide (PubChem CID 178093766) has the molecular formula C45H65N9O7 and a molecular weight of 844.07 g/mol. Its IUPAC name is N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide.

Molecular Properties

• Compound Name: N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide
• PubChem CID: 178093766
• Molecular Formula: C45H65N9O7
• Molecular Weight: 844.07 g/mol
• Exact Mass: 843.50
• IUPAC Name: N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide
• SMILES: CC(C)C(NC(=O)CCCC(=O)N(C)CCC(C)(C)OCCC(C)(C)C(=O)NCCC(=O)N1Cc2ccccc2-c2c(nnn2C(C)C)-c2ccccc21)C(=O)NCC(N)=O
• InChI: InChI=1S/C45H65N9O7/c1-29(2)39(42(59)48-27-35(46)55)49-36(56)19-14-20-37(57)52(9)25-22-45(7,8)61-26-23-44(5,6)43(60)47-24-21-38(58)53-28-31-15-10-11-16-32(31)41-40(50-51-54(41)30(3)4)33-17-12-13-18-34(33)53/h10-13,15-18,29-30,39H,14,19-28H2,1-9H3,(H2,46,55)(H,47,60)(H,48,59)(H,49,56)
• InChIKey: HLYFAEIQCVCIDG-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 210.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	844.07
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide?

The IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide (CID 178093766) is N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide.

What is the SMILES notation for N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide?

The canonical SMILES for N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide is CC(C)C(NC(=O)CCCC(=O)N(C)CCC(C)(C)OCCC(C)(C)C(=O)NCCC(=O)N1Cc2ccccc2-c2c(nnn2C(C)C)-c2ccccc21)C(=O)NCC(N)=O.

What is the InChIKey of N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide?

The InChIKey is HLYFAEIQCVCIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H65N9O7/c1-29(2)39(42(59)48-27-35(46)55)49-36(56)19-14-20-37(57)52(9)25-22-45(7,8)61-26-23-44(5,6)43(60)47-24-21-38(58)53-28-31-15-10-11-16-32(31)41-40(50-51-54(41)30(3)4)33-17-12-13-18-34(33)53/h10-13,15-18,29-30,39H,14,19-28H2,1-9H3,(H2,46,55)(H,47,60)(H,48,59)(H,49,56).

What are the key properties of N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide?

N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide has a molecular weight of 844.07 g/mol, XLogP of 4.52, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-N'-[3-[3,3-dimethyl-4-oxo-4-[[3-oxo-3-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propyl]amino]butoxy]-3-methylbutyl]-N'-methylpentanediamide is sourced from PubChem (CID 178093766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).