14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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

C40H42N4O8 — CID 144633276

IUPAC14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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
SMILESCCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N(C)C3C(=O)NCC(=O)NC(C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
InChIInChI=1S/C40H42N4O8/c1-3-4-5-24-6-9-26(10-7-24)27-11-13-28(14-12-27)38(49)41-19-18-36(48)44(2)37-29-15-17-34(46)31(22-29)30-20-25(8-16-33(30)45)21-32(40(51)52)43-35(47)23-42-39(37)50/h6-17,20,22,32,37,45-46H,3-5,18-19,21,23H2,1-2H3,(H,41,49)(H,42,50)(H,43,47)(H,51,52)
InChIKeyQGEBUERGUWUISD-UHFFFAOYSA-N
MW706.80 g/mol
LogP4.34
Rot. Bonds10

About 14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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 144633276) has the molecular formula C40H42N4O8 and a molecular weight of 706.80 g/mol. Its IUPAC name is 14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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 Name14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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 CID144633276
Molecular FormulaC40H42N4O8
Molecular Weight706.80 g/mol
Exact Mass706.30
IUPAC Name14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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
SMILESCCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N(C)C3C(=O)NCC(=O)NC(C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
InChIInChI=1S/C40H42N4O8/c1-3-4-5-24-6-9-26(10-7-24)27-11-13-28(14-12-27)38(49)41-19-18-36(48)44(2)37-29-15-17-34(46)31(22-29)30-20-25(8-16-33(30)45)21-32(40(51)52)43-35(47)23-42-39(37)50/h6-17,20,22,32,37,45-46H,3-5,18-19,21,23H2,1-2H3,(H,41,49)(H,42,50)(H,43,47)(H,51,52)
InChIKeyQGEBUERGUWUISD-UHFFFAOYSA-N
XLogP4.34
TPSA185.37 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 54.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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 144633276) is 14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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)NCCC(=O)N(C)C3C(=O)NCC(=O)NC(C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.
What is the InChIKey of 14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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 QGEBUERGUWUISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O8/c1-3-4-5-24-6-9-26(10-7-24)27-11-13-28(14-12-27)38(49)41-19-18-36(48)44(2)37-29-15-17-34(46)31(22-29)30-20-25(8-16-33(30)45)21-32(40(51)52)43-35(47)23-42-39(37)50/h6-17,20,22,32,37,45-46H,3-5,18-19,21,23H2,1-2H3,(H,41,49)(H,42,50)(H,43,47)(H,51,52).
What are the key properties of 14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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 706.80 g/mol, XLogP of 4.34, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-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 144633276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).