14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C45H55N7O8 — CID 123868909

About 14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 123868909) has the molecular formula C45H55N7O8 and a molecular weight of 821.98 g/mol. Its IUPAC name is 14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: 14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 123868909
• Molecular Formula: C45H55N7O8
• Molecular Weight: 821.98 g/mol
• Exact Mass: 821.41
• IUPAC Name: 14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)NC(CN)C(=O)N(C)C3C(=O)NC(C)C(=O)NC(C(=O)O)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1
• InChI: InChI=1S/C45H55N7O8/c1-4-5-6-28-7-10-30(11-8-28)31-12-14-32(15-13-31)42(54)51-37(26-48)44(56)52(3)40-33-16-18-39(60-22-20-47)35(25-33)34-23-29(9-17-38(34)59-21-19-46)24-36(45(57)58)50-41(53)27(2)49-43(40)55/h7-18,23,25,27,36-37,40H,4-6,19-22,24,26,46-48H2,1-3H3,(H,49,55)(H,50,53)(H,51,54)(H,57,58)
• InChIKey: FVAYXWFLRDBHRG-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 241.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.98
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of 14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 123868909) is 14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for 14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for 14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CCCCc1ccc(-c2ccc(C(=O)NC(CN)C(=O)N(C)C3C(=O)NC(C)C(=O)NC(C(=O)O)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1.

What is the InChIKey of 14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is FVAYXWFLRDBHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N7O8/c1-4-5-6-28-7-10-30(11-8-28)31-12-14-32(15-13-31)42(54)51-37(26-48)44(56)52(3)40-33-16-18-39(60-22-20-47)35(25-33)34-23-29(9-17-38(34)59-21-19-46)24-36(45(57)58)50-41(53)27(2)49-43(40)55/h7-18,23,25,27,36-37,40H,4-6,19-22,24,26,46-48H2,1-3H3,(H,49,55)(H,50,53)(H,51,54)(H,57,58).

What are the key properties of 14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 821.98 g/mol, XLogP of 2.93, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 123868909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).