3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid

C42H46N4O8 — CID 173475811

About 3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid

3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid (PubChem CID 173475811) has the molecular formula C42H46N4O8 and a molecular weight of 734.85 g/mol. Its IUPAC name is 3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid
• PubChem CID: 173475811
• Molecular Formula: C42H46N4O8
• Molecular Weight: 734.85 g/mol
• Exact Mass: 734.33
• IUPAC Name: 3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid
• SMILES: C=CC1=C(C)C(=C)/C=C2\N=C(C=c3[nH]/c(c(CCC(=O)OC)c3C)=C\c3[nH]c(c(C)c3CCC(=O)O)C=C1N)C1(C)C2=CC=C(C(=O)OC)C1C(=O)OC
• InChI: InChI=1S/C42H46N4O8/c1-10-25-22(3)21(2)17-35-29-14-11-28(40(50)53-8)39(41(51)54-9)42(29,6)36(46-35)20-32-24(5)27(13-16-38(49)52-7)34(45-32)19-33-26(12-15-37(47)48)23(4)31(44-33)18-30(25)43/h10-11,14,17-20,39,44-45H,1-2,12-13,15-16,43H2,3-9H3,(H,47,48)/b25-22?,30-18?,32-20?,34-19-,35-17-
• InChIKey: XHXXOOJAEKBELF-UDDNGBHKSA-N
• XLogP: 4.24
• TPSA: 186.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.85
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid?

The IUPAC name of 3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid (CID 173475811) is 3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid.

What is the SMILES notation for 3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid?

The canonical SMILES for 3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid is C=CC1=C(C)C(=C)/C=C2\N=C(C=c3[nH]/c(c(CCC(=O)OC)c3C)=C\c3[nH]c(c(C)c3CCC(=O)O)C=C1N)C1(C)C2=CC=C(C(=O)OC)C1C(=O)OC.

What is the InChIKey of 3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid?

The InChIKey is XHXXOOJAEKBELF-UDDNGBHKSA-N. The full InChI is InChI=1S/C42H46N4O8/c1-10-25-22(3)21(2)17-35-29-14-11-28(40(50)53-8)39(41(51)54-9)42(29,6)36(46-35)20-32-24(5)27(13-16-38(49)52-7)34(45-32)19-33-26(12-15-37(47)48)23(4)31(44-33)18-30(25)43/h10-11,14,17-20,39,44-45H,1-2,12-13,15-16,43H2,3-9H3,(H,47,48)/b25-22?,30-18?,32-20?,34-19-,35-17-.

What are the key properties of 3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid?

3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid has a molecular weight of 734.85 g/mol, XLogP of 4.24, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6Z,17Z)-13-amino-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-16-methylidene-25,26,27-triazapentacyclo[16.6.1.13,6.18,11.019,24]heptacosa-1(25),2,4,6,8,10,12,14,17,19,21-undecaen-9-yl]propanoic acid is sourced from PubChem (CID 173475811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).