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

C33H48FN9O10 — CID 91194220

IUPAC22-[(2-acetamidoacetyl)amino]-5-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
SMILESCCC(O)CN1CC(=O)NC(Cc2ccccc2F)C(=O)NCC(=O)NCC(=O)NC(C(N)=O)CCCNC(=O)CCC(NC(=O)CNC(C)=O)C1=O
InChIInChI=1S/C33H48FN9O10/c1-3-21(45)17-43-18-30(50)42-25(13-20-7-4-5-8-22(20)34)32(52)39-14-27(47)38-16-29(49)40-23(31(35)51)9-6-12-36-26(46)11-10-24(33(43)53)41-28(48)15-37-19(2)44/h4-5,7-8,21,23-25,45H,3,6,9-18H2,1-2H3,(H2,35,51)(H,36,46)(H,37,44)(H,38,47)(H,39,52)(H,40,49)(H,41,48)(H,42,50)
InChIKeyPCSJOGPEFCXNET-UHFFFAOYSA-N
MW749.80 g/mol
LogP-4.03
Rot. Bonds9

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

22-[(2-acetamidoacetyl)amino]-5-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (PubChem CID 91194220) has the molecular formula C33H48FN9O10 and a molecular weight of 749.80 g/mol. Its IUPAC name is 22-[(2-acetamidoacetyl)amino]-5-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

Molecular Properties

Compound Name22-[(2-acetamidoacetyl)amino]-5-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
PubChem CID91194220
Molecular FormulaC33H48FN9O10
Molecular Weight749.80 g/mol
Exact Mass749.35
IUPAC Name22-[(2-acetamidoacetyl)amino]-5-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
SMILESCCC(O)CN1CC(=O)NC(Cc2ccccc2F)C(=O)NCC(=O)NCC(=O)NC(C(N)=O)CCCNC(=O)CCC(NC(=O)CNC(C)=O)C1=O
InChIInChI=1S/C33H48FN9O10/c1-3-21(45)17-43-18-30(50)42-25(13-20-7-4-5-8-22(20)34)32(52)39-14-27(47)38-16-29(49)40-23(31(35)51)9-6-12-36-26(46)11-10-24(33(43)53)41-28(48)15-37-19(2)44/h4-5,7-8,21,23-25,45H,3,6,9-18H2,1-2H3,(H2,35,51)(H,36,46)(H,37,44)(H,38,47)(H,39,52)(H,40,49)(H,41,48)(H,42,50)
InChIKeyPCSJOGPEFCXNET-UHFFFAOYSA-N
XLogP-4.03
TPSA287.33 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.80
LogP ≤ 5-4.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 22-[(2-acetamidoacetyl)amino]-5-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-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-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-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-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (CID 91194220) is 22-[(2-acetamidoacetyl)amino]-5-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-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-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-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-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is CCC(O)CN1CC(=O)NC(Cc2ccccc2F)C(=O)NCC(=O)NCC(=O)NC(C(N)=O)CCCNC(=O)CCC(NC(=O)CNC(C)=O)C1=O.
What is the InChIKey of 22-[(2-acetamidoacetyl)amino]-5-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
The InChIKey is PCSJOGPEFCXNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48FN9O10/c1-3-21(45)17-43-18-30(50)42-25(13-20-7-4-5-8-22(20)34)32(52)39-14-27(47)38-16-29(49)40-23(31(35)51)9-6-12-36-26(46)11-10-24(33(43)53)41-28(48)15-37-19(2)44/h4-5,7-8,21,23-25,45H,3,6,9-18H2,1-2H3,(H2,35,51)(H,36,46)(H,37,44)(H,38,47)(H,39,52)(H,40,49)(H,41,48)(H,42,50).
What are the key properties of 22-[(2-acetamidoacetyl)amino]-5-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
22-[(2-acetamidoacetyl)amino]-5-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide has a molecular weight of 749.80 g/mol, XLogP of -4.03, 9 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-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is sourced from PubChem (CID 91194220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).