20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone

C49H58N8O9 — CID 126591801

IUPAC20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone
SMILESCC1NC(=O)C(C)(C)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(C)(C)NC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)C(C)(C)NC(=O)NC(=O)C(C)(C)NC1=O
InChIInChI=1S/C49H58N8O9/c1-28-38(59)54-48(6,7)44(65)53-45(66)57-49(8,9)43(64)51-35(26-29-19-23-33(24-20-29)37(58)32-16-11-10-12-17-32)39(60)56-47(4,5)42(63)52-36(40(61)55-46(2,3)41(62)50-28)27-30-21-22-31-15-13-14-18-34(31)25-30/h10-25,28,35-36H,26-27H2,1-9H3,(H,50,62)(H,51,64)(H,52,63)(H,54,59)(H,55,61)(H,56,60)(H2,53,57,65,66)
InChIKeyQQQASXSOLRMBTH-UHFFFAOYSA-N
MW903.05 g/mol
LogP2.63
Rot. Bonds6

About 20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone

20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone (PubChem CID 126591801) has the molecular formula C49H58N8O9 and a molecular weight of 903.05 g/mol. Its IUPAC name is 20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone.

Molecular Properties

Compound Name20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone
PubChem CID126591801
Molecular FormulaC49H58N8O9
Molecular Weight903.05 g/mol
Exact Mass902.43
IUPAC Name20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone
SMILESCC1NC(=O)C(C)(C)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(C)(C)NC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)C(C)(C)NC(=O)NC(=O)C(C)(C)NC1=O
InChIInChI=1S/C49H58N8O9/c1-28-38(59)54-48(6,7)44(65)53-45(66)57-49(8,9)43(64)51-35(26-29-19-23-33(24-20-29)37(58)32-16-11-10-12-17-32)39(60)56-47(4,5)42(63)52-36(40(61)55-46(2,3)41(62)50-28)27-30-21-22-31-15-13-14-18-34(31)25-30/h10-25,28,35-36H,26-27H2,1-9H3,(H,50,62)(H,51,64)(H,52,63)(H,54,59)(H,55,61)(H,56,60)(H2,53,57,65,66)
InChIKeyQQQASXSOLRMBTH-UHFFFAOYSA-N
XLogP2.63
TPSA249.87 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.05
LogP ≤ 52.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone?
The IUPAC name of 20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone (CID 126591801) is 20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone.
What is the SMILES notation for 20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone?
The canonical SMILES for 20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone is CC1NC(=O)C(C)(C)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(C)(C)NC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)C(C)(C)NC(=O)NC(=O)C(C)(C)NC1=O.
What is the InChIKey of 20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone?
The InChIKey is QQQASXSOLRMBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N8O9/c1-28-38(59)54-48(6,7)44(65)53-45(66)57-49(8,9)43(64)51-35(26-29-19-23-33(24-20-29)37(58)32-16-11-10-12-17-32)39(60)56-47(4,5)42(63)52-36(40(61)55-46(2,3)41(62)50-28)27-30-21-22-31-15-13-14-18-34(31)25-30/h10-25,28,35-36H,26-27H2,1-9H3,(H,50,62)(H,51,64)(H,52,63)(H,54,59)(H,55,61)(H,56,60)(H2,53,57,65,66).
What are the key properties of 20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone?
20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone has a molecular weight of 903.05 g/mol, XLogP of 2.63, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(4-benzoylphenyl)methyl]-5,5,8,11,11,17,17,23,23-nonamethyl-14-(naphthalen-2-ylmethyl)-1,3,6,9,12,15,18,21-octazacyclotricosane-2,4,7,10,13,16,19,22-octone is sourced from PubChem (CID 126591801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).