2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

C46H61N7O10 — CID 146684803

IUPAC2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILESCCC(C)C1NC(=O)C(NC(=O)NC(Cc2ccccc2)C(=O)O)CCCCNC(=O)C(CCc2ccc(O)cc2)NC(=O)C(C)N(C)C(=O)C(CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C46H61N7O10/c1-5-28(2)39-43(59)49-37(25-19-31-16-22-34(55)23-17-31)44(60)53(4)29(3)40(56)48-36(24-18-30-14-20-33(54)21-15-30)41(57)47-26-10-9-13-35(42(58)52-39)50-46(63)51-38(45(61)62)27-32-11-7-6-8-12-32/h6-8,11-12,14-17,20-23,28-29,35-39,54-55H,5,9-10,13,18-19,24-27H2,1-4H3,(H,47,57)(H,48,56)(H,49,59)(H,52,58)(H,61,62)(H2,50,51,63)
InChIKeyPQROCLKHWNWBTI-UHFFFAOYSA-N
MW872.03 g/mol
LogP2.67
Rot. Bonds13

About 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid (PubChem CID 146684803) has the molecular formula C46H61N7O10 and a molecular weight of 872.03 g/mol. Its IUPAC name is 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
PubChem CID146684803
Molecular FormulaC46H61N7O10
Molecular Weight872.03 g/mol
Exact Mass871.45
IUPAC Name2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILESCCC(C)C1NC(=O)C(NC(=O)NC(Cc2ccccc2)C(=O)O)CCCCNC(=O)C(CCc2ccc(O)cc2)NC(=O)C(C)N(C)C(=O)C(CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C46H61N7O10/c1-5-28(2)39-43(59)49-37(25-19-31-16-22-34(55)23-17-31)44(60)53(4)29(3)40(56)48-36(24-18-30-14-20-33(54)21-15-30)41(57)47-26-10-9-13-35(42(58)52-39)50-46(63)51-38(45(61)62)27-32-11-7-6-8-12-32/h6-8,11-12,14-17,20-23,28-29,35-39,54-55H,5,9-10,13,18-19,24-27H2,1-4H3,(H,47,57)(H,48,56)(H,49,59)(H,52,58)(H,61,62)(H2,50,51,63)
InChIKeyPQROCLKHWNWBTI-UHFFFAOYSA-N
XLogP2.67
TPSA255.60 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.03
LogP ≤ 52.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid (CID 146684803) is 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid is CCC(C)C1NC(=O)C(NC(=O)NC(Cc2ccccc2)C(=O)O)CCCCNC(=O)C(CCc2ccc(O)cc2)NC(=O)C(C)N(C)C(=O)C(CCc2ccc(O)cc2)NC1=O.
What is the InChIKey of 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is PQROCLKHWNWBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N7O10/c1-5-28(2)39-43(59)49-37(25-19-31-16-22-34(55)23-17-31)44(60)53(4)29(3)40(56)48-36(24-18-30-14-20-33(54)21-15-30)41(57)47-26-10-9-13-35(42(58)52-39)50-46(63)51-38(45(61)62)27-32-11-7-6-8-12-32/h6-8,11-12,14-17,20-23,28-29,35-39,54-55H,5,9-10,13,18-19,24-27H2,1-4H3,(H,47,57)(H,48,56)(H,49,59)(H,52,58)(H,61,62)(H2,50,51,63).
What are the key properties of 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid?
2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 872.03 g/mol, XLogP of 2.67, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 146684803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).