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

C44H65N7O9S2 — CID 146684826

IUPAC2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(CCSC)NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)C(CCc2ccccc2)NC(=O)C(CCSC)NC1=O)C(=O)O
InChIInChI=1S/C44H65N7O9S2/c1-6-28(2)37(43(58)59)50-44(60)49-32-14-10-11-25-45-38(53)33(23-26-61-4)47-41(56)36(22-18-30-15-19-31(52)20-16-30)51(3)42(57)35(21-17-29-12-8-7-9-13-29)48-40(55)34(24-27-62-5)46-39(32)54/h7-9,12-13,15-16,19-20,28,32-37,52H,6,10-11,14,17-18,21-27H2,1-5H3,(H,45,53)(H,46,54)(H,47,56)(H,48,55)(H,58,59)(H2,49,50,60)
InChIKeyUVYPXLQJIYVPPA-UHFFFAOYSA-N
MW900.18 g/mol
LogP3.21
Rot. Bonds17

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

2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 146684826) has the molecular formula C44H65N7O9S2 and a molecular weight of 900.18 g/mol. Its IUPAC name is 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
PubChem CID146684826
Molecular FormulaC44H65N7O9S2
Molecular Weight900.18 g/mol
Exact Mass899.43
IUPAC Name2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(CCSC)NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)C(CCc2ccccc2)NC(=O)C(CCSC)NC1=O)C(=O)O
InChIInChI=1S/C44H65N7O9S2/c1-6-28(2)37(43(58)59)50-44(60)49-32-14-10-11-25-45-38(53)33(23-26-61-4)47-41(56)36(22-18-30-15-19-31(52)20-16-30)51(3)42(57)35(21-17-29-12-8-7-9-13-29)48-40(55)34(24-27-62-5)46-39(32)54/h7-9,12-13,15-16,19-20,28,32-37,52H,6,10-11,14,17-18,21-27H2,1-5H3,(H,45,53)(H,46,54)(H,47,56)(H,48,55)(H,58,59)(H2,49,50,60)
InChIKeyUVYPXLQJIYVPPA-UHFFFAOYSA-N
XLogP3.21
TPSA235.37 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.18
LogP ≤ 53.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (CID 146684826) is 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)NC1CCCCNC(=O)C(CCSC)NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)C(CCc2ccccc2)NC(=O)C(CCSC)NC1=O)C(=O)O.
What is the InChIKey of 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
The InChIKey is UVYPXLQJIYVPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65N7O9S2/c1-6-28(2)37(43(58)59)50-44(60)49-32-14-10-11-25-45-38(53)33(23-26-61-4)47-41(56)36(22-18-30-15-19-31(52)20-16-30)51(3)42(57)35(21-17-29-12-8-7-9-13-29)48-40(55)34(24-27-62-5)46-39(32)54/h7-9,12-13,15-16,19-20,28,32-37,52H,6,10-11,14,17-18,21-27H2,1-5H3,(H,45,53)(H,46,54)(H,47,56)(H,48,55)(H,58,59)(H2,49,50,60).
What are the key properties of 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 900.18 g/mol, XLogP of 3.21, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 146684826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).