22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

C30H40F3N9O9 — CID 91475885

IUPAC22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
SMILESCC(=O)NCC(=O)NC1CCCNC(=O)CCC(C(N)=O)NC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2C(F)(F)F)NC(=O)CNC1=O
InChIInChI=1S/C30H40F3N9O9/c1-16(43)36-13-24(46)41-20-7-4-10-35-22(44)9-8-19(27(34)49)40-25(47)14-37-23(45)12-38-29(51)21(42-26(48)15-39-28(20)50)11-17-5-2-3-6-18(17)30(31,32)33/h2-3,5-6,19-21H,4,7-15H2,1H3,(H2,34,49)(H,35,44)(H,36,43)(H,37,45)(H,38,51)(H,39,50)(H,40,47)(H,41,46)(H,42,48)
InChIKeyWRXVRYDJDIXPHE-UHFFFAOYSA-N
MW727.70 g/mol
LogP-3.64
Rot. Bonds6

About 22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (PubChem CID 91475885) has the molecular formula C30H40F3N9O9 and a molecular weight of 727.70 g/mol. Its IUPAC name is 22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

Molecular Properties

Compound Name22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
PubChem CID91475885
Molecular FormulaC30H40F3N9O9
Molecular Weight727.70 g/mol
Exact Mass727.29
IUPAC Name22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
SMILESCC(=O)NCC(=O)NC1CCCNC(=O)CCC(C(N)=O)NC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2C(F)(F)F)NC(=O)CNC1=O
InChIInChI=1S/C30H40F3N9O9/c1-16(43)36-13-24(46)41-20-7-4-10-35-22(44)9-8-19(27(34)49)40-25(47)14-37-23(45)12-38-29(51)21(42-26(48)15-39-28(20)50)11-17-5-2-3-6-18(17)30(31,32)33/h2-3,5-6,19-21H,4,7-15H2,1H3,(H2,34,49)(H,35,44)(H,36,43)(H,37,45)(H,38,51)(H,39,50)(H,40,47)(H,41,46)(H,42,48)
InChIKeyWRXVRYDJDIXPHE-UHFFFAOYSA-N
XLogP-3.64
TPSA275.89 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.70
LogP ≤ 5-3.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
The IUPAC name of 22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (CID 91475885) is 22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.
What is the SMILES notation for 22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
The canonical SMILES for 22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is CC(=O)NCC(=O)NC1CCCNC(=O)CCC(C(N)=O)NC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2C(F)(F)F)NC(=O)CNC1=O.
What is the InChIKey of 22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
The InChIKey is WRXVRYDJDIXPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N9O9/c1-16(43)36-13-24(46)41-20-7-4-10-35-22(44)9-8-19(27(34)49)40-25(47)14-37-23(45)12-38-29(51)21(42-26(48)15-39-28(20)50)11-17-5-2-3-6-18(17)30(31,32)33/h2-3,5-6,19-21H,4,7-15H2,1H3,(H2,34,49)(H,35,44)(H,36,43)(H,37,45)(H,38,51)(H,39,50)(H,40,47)(H,41,46)(H,42,48).
What are the key properties of 22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide has a molecular weight of 727.70 g/mol, XLogP of -3.64, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is sourced from PubChem (CID 91475885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).