22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

C33H49N9O9 — CID 91007678

IUPAC22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
SMILESCC(=O)NCC(=O)NC1CCC(=O)NCCCC(C(N)=O)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(C(C)(C)C)cc2)NC(=O)CNC1=O
InChIInChI=1S/C33H49N9O9/c1-19(43)36-16-27(46)41-23-11-12-25(44)35-13-5-6-22(30(34)49)40-28(47)17-37-26(45)15-38-32(51)24(42-29(48)18-39-31(23)50)14-20-7-9-21(10-8-20)33(2,3)4/h7-10,22-24H,5-6,11-18H2,1-4H3,(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)
InChIKeyVVTAVGWHMNHEOB-UHFFFAOYSA-N
MW715.81 g/mol
LogP-3.36
Rot. Bonds6

About 22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (PubChem CID 91007678) has the molecular formula C33H49N9O9 and a molecular weight of 715.81 g/mol. Its IUPAC name is 22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

Molecular Properties

Compound Name22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
PubChem CID91007678
Molecular FormulaC33H49N9O9
Molecular Weight715.81 g/mol
Exact Mass715.37
IUPAC Name22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
SMILESCC(=O)NCC(=O)NC1CCC(=O)NCCCC(C(N)=O)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(C(C)(C)C)cc2)NC(=O)CNC1=O
InChIInChI=1S/C33H49N9O9/c1-19(43)36-16-27(46)41-23-11-12-25(44)35-13-5-6-22(30(34)49)40-28(47)17-37-26(45)15-38-32(51)24(42-29(48)18-39-31(23)50)14-20-7-9-21(10-8-20)33(2,3)4/h7-10,22-24H,5-6,11-18H2,1-4H3,(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)
InChIKeyVVTAVGWHMNHEOB-UHFFFAOYSA-N
XLogP-3.36
TPSA275.89 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.81
LogP ≤ 5-3.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-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]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
The IUPAC name of 22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (CID 91007678) is 22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.
What is the SMILES notation for 22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
The canonical SMILES for 22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is CC(=O)NCC(=O)NC1CCC(=O)NCCCC(C(N)=O)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(C(C)(C)C)cc2)NC(=O)CNC1=O.
What is the InChIKey of 22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
The InChIKey is VVTAVGWHMNHEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N9O9/c1-19(43)36-16-27(46)41-23-11-12-25(44)35-13-5-6-22(30(34)49)40-28(47)17-37-26(45)15-38-32(51)24(42-29(48)18-39-31(23)50)14-20-7-9-21(10-8-20)33(2,3)4/h7-10,22-24H,5-6,11-18H2,1-4H3,(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]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide has a molecular weight of 715.81 g/mol, XLogP of -3.36, 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]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is sourced from PubChem (CID 91007678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).