2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide

C48H64N6O7 — CID 158942422

About 2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide

2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide (PubChem CID 158942422) has the molecular formula C48H64N6O7 and a molecular weight of 837.07 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: 2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide
• PubChem CID: 158942422
• Molecular Formula: C48H64N6O7
• Molecular Weight: 837.07 g/mol
• Exact Mass: 836.48
• IUPAC Name: 2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide
• SMILES: CCCCCCc1ccc(C(=O)CC(CCN)C(=O)N(C)C2C(=O)CC(C)C(=O)NC(C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
• InChI: InChI=1S/C48H64N6O7/c1-5-6-7-8-10-33-12-15-37(31(2)25-33)42(56)30-36(18-20-50)48(59)54(4)46-35-14-17-45(61-24-22-52)39(29-35)38-27-34(13-16-44(38)60-23-21-51)28-40(41(55)11-9-19-49)53-47(58)32(3)26-43(46)57/h12-17,25,27,29,32,36,40,46H,5-11,18,20-24,26,28,30,50-52H2,1-4H3,(H,53,58)
• InChIKey: WTWMKEQYRKRVPE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 220.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.07
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide?

The IUPAC name of 2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide (CID 158942422) is 2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide.

What is the SMILES notation for 2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide?

The canonical SMILES for 2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide is CCCCCCc1ccc(C(=O)CC(CCN)C(=O)N(C)C2C(=O)CC(C)C(=O)NC(C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.

What is the InChIKey of 2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide?

The InChIKey is WTWMKEQYRKRVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N6O7/c1-5-6-7-8-10-33-12-15-37(31(2)25-33)42(56)30-36(18-20-50)48(59)54(4)46-35-14-17-45(61-24-22-52)39(29-35)38-27-34(13-16-44(38)60-23-21-51)28-40(41(55)11-9-19-49)53-47(58)32(3)26-43(46)57/h12-17,25,27,29,32,36,40,46H,5-11,18,20-24,26,28,30,50-52H2,1-4H3,(H,53,58).

What are the key properties of 2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide?

2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide has a molecular weight of 837.07 g/mol, XLogP of 5.71, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethyl)-N-[3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 158942422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).