3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine

C50H59N7O8 — CID 144964807

About 3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine

3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine (PubChem CID 144964807) has the molecular formula C50H59N7O8 and a molecular weight of 886.06 g/mol. Its IUPAC name is 3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine.

Molecular Properties

• Compound Name: 3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine
• PubChem CID: 144964807
• Molecular Formula: C50H59N7O8
• Molecular Weight: 886.06 g/mol
• Exact Mass: 885.44
• IUPAC Name: 3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine
• SMILES: CC1NC(=O)C(N(C)C(=O)CNC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)CC(C(=O)O)NC1=O.CCCCN
• InChI: InChI=1S/C46H48N6O8.C4H11N/c1-28-43(54)51-38(46(57)58)25-29-8-18-39(59-22-20-47)36(24-29)37-26-35(17-19-40(37)60-23-21-48)42(45(56)50-28)52(2)41(53)27-49-44(55)34-15-13-33(14-16-34)32-11-9-31(10-12-32)30-6-4-3-5-7-30;1-2-3-4-5/h3-19,24,26,28,38,42H,20-23,25,27,47-48H2,1-2H3,(H,49,55)(H,50,56)(H,51,54)(H,57,58);2-5H2,1H3
• InChIKey: BRBPBTJPSRHEQC-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 241.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.06
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine?

The IUPAC name of 3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine (CID 144964807) is 3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine.

What is the SMILES notation for 3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine?

The canonical SMILES for 3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine is CC1NC(=O)C(N(C)C(=O)CNC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)CC(C(=O)O)NC1=O.CCCCN.

What is the InChIKey of 3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine?

The InChIKey is BRBPBTJPSRHEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N6O8.C4H11N/c1-28-43(54)51-38(46(57)58)25-29-8-18-39(59-22-20-47)36(24-29)37-26-35(17-19-40(37)60-23-21-48)42(45(56)50-28)52(2)41(53)27-49-44(55)34-15-13-33(14-16-34)32-11-9-31(10-12-32)30-6-4-3-5-7-30;1-2-3-4-5/h3-19,24,26,28,38,42H,20-23,25,27,47-48H2,1-2H3,(H,49,55)(H,50,56)(H,51,54)(H,57,58);2-5H2,1H3.

What are the key properties of 3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine?

3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine has a molecular weight of 886.06 g/mol, XLogP of 4.67, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-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;butan-1-amine is sourced from PubChem (CID 144964807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).