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

C30H43N9O10 — CID 91555822

IUPAC22-[(2-acetamidoacetyl)amino]-5-[(4-methoxyphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
SMILESCOc1ccc(CC2NC(=O)CNC(=O)C(NC(=O)CNC(C)=O)CCC(=O)NCCCC(C(N)=O)NC(=O)CNC(=O)CNC2=O)cc1
InChIInChI=1S/C30H43N9O10/c1-17(40)33-14-25(43)38-21-9-10-23(41)32-11-3-4-20(28(31)46)37-26(44)15-34-24(42)13-35-30(48)22(39-27(45)16-36-29(21)47)12-18-5-7-19(49-2)8-6-18/h5-8,20-22H,3-4,9-16H2,1-2H3,(H2,31,46)(H,32,41)(H,33,40)(H,34,42)(H,35,48)(H,36,47)(H,37,44)(H,38,43)(H,39,45)
InChIKeyBAXYIZZFGWJBKZ-UHFFFAOYSA-N
MW689.73 g/mol
LogP-4.65
Rot. Bonds7

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

22-[(2-acetamidoacetyl)amino]-5-[(4-methoxyphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (PubChem CID 91555822) has the molecular formula C30H43N9O10 and a molecular weight of 689.73 g/mol. Its IUPAC name is 22-[(2-acetamidoacetyl)amino]-5-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
PubChem CID91555822
Molecular FormulaC30H43N9O10
Molecular Weight689.73 g/mol
Exact Mass689.31
IUPAC Name22-[(2-acetamidoacetyl)amino]-5-[(4-methoxyphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
SMILESCOc1ccc(CC2NC(=O)CNC(=O)C(NC(=O)CNC(C)=O)CCC(=O)NCCCC(C(N)=O)NC(=O)CNC(=O)CNC2=O)cc1
InChIInChI=1S/C30H43N9O10/c1-17(40)33-14-25(43)38-21-9-10-23(41)32-11-3-4-20(28(31)46)37-26(44)15-34-24(42)13-35-30(48)22(39-27(45)16-36-29(21)47)12-18-5-7-19(49-2)8-6-18/h5-8,20-22H,3-4,9-16H2,1-2H3,(H2,31,46)(H,32,41)(H,33,40)(H,34,42)(H,35,48)(H,36,47)(H,37,44)(H,38,43)(H,39,45)
InChIKeyBAXYIZZFGWJBKZ-UHFFFAOYSA-N
XLogP-4.65
TPSA285.12 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.73
LogP ≤ 5-4.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 22-[(2-acetamidoacetyl)amino]-5-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (CID 91555822) is 22-[(2-acetamidoacetyl)amino]-5-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is COc1ccc(CC2NC(=O)CNC(=O)C(NC(=O)CNC(C)=O)CCC(=O)NCCCC(C(N)=O)NC(=O)CNC(=O)CNC2=O)cc1.
What is the InChIKey of 22-[(2-acetamidoacetyl)amino]-5-[(4-methoxyphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
The InChIKey is BAXYIZZFGWJBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N9O10/c1-17(40)33-14-25(43)38-21-9-10-23(41)32-11-3-4-20(28(31)46)37-26(44)15-34-24(42)13-35-30(48)22(39-27(45)16-36-29(21)47)12-18-5-7-19(49-2)8-6-18/h5-8,20-22H,3-4,9-16H2,1-2H3,(H2,31,46)(H,32,41)(H,33,40)(H,34,42)(H,35,48)(H,36,47)(H,37,44)(H,38,43)(H,39,45).
What are the key properties of 22-[(2-acetamidoacetyl)amino]-5-[(4-methoxyphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
22-[(2-acetamidoacetyl)amino]-5-[(4-methoxyphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide has a molecular weight of 689.73 g/mol, XLogP of -4.65, 7 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[(2-acetamidoacetyl)amino]-5-[(4-methoxyphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is sourced from PubChem (CID 91555822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).