2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid

C45H54N4O8S — CID 71261276

IUPAC2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(c(CC=C(C)C)c5c(c1SCC(N)C(=O)O)C=CC(C)(CCC=C(C)C)O5)OC432
InChIInChI=1S/C45H54N4O8S/c1-23(2)11-10-16-43(8)17-15-27-35(55-43)26(13-12-24(3)4)36-31(37(27)58-22-29(46)39(51)52)33-32-34(49-20-19-47-41(49)48-33)28-21-30-42(6,7)57-44(38(28)50,45(30,32)56-36)18-14-25(5)40(53)54-9/h11-12,14-15,17,19-20,28-30,34H,10,13,16,18,21-22,46H2,1-9H3,(H,47,48)(H,51,52)/b25-14-
InChIKeyDWANUMQSBUXIBX-QFEZKATASA-N
MW811.01 g/mol
LogP7.59
Rot. Bonds12

About 2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid

2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid (PubChem CID 71261276) has the molecular formula C45H54N4O8S and a molecular weight of 811.01 g/mol. Its IUPAC name is 2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid
PubChem CID71261276
Molecular FormulaC45H54N4O8S
Molecular Weight811.01 g/mol
Exact Mass810.37
IUPAC Name2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(c(CC=C(C)C)c5c(c1SCC(N)C(=O)O)C=CC(C)(CCC=C(C)C)O5)OC432
InChIInChI=1S/C45H54N4O8S/c1-23(2)11-10-16-43(8)17-15-27-35(55-43)26(13-12-24(3)4)36-31(37(27)58-22-29(46)39(51)52)33-32-34(49-20-19-47-41(49)48-33)28-21-30-42(6,7)57-44(38(28)50,45(30,32)56-36)18-14-25(5)40(53)54-9/h11-12,14-15,17,19-20,28-30,34H,10,13,16,18,21-22,46H2,1-9H3,(H,47,48)(H,51,52)/b25-14-
InChIKeyDWANUMQSBUXIBX-QFEZKATASA-N
XLogP7.59
TPSA164.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.01
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid (CID 71261276) is 2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(c(CC=C(C)C)c5c(c1SCC(N)C(=O)O)C=CC(C)(CCC=C(C)C)O5)OC432.
What is the InChIKey of 2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid?
The InChIKey is DWANUMQSBUXIBX-QFEZKATASA-N. The full InChI is InChI=1S/C45H54N4O8S/c1-23(2)11-10-16-43(8)17-15-27-35(55-43)26(13-12-24(3)4)36-31(37(27)58-22-29(46)39(51)52)33-32-34(49-20-19-47-41(49)48-33)28-21-30-42(6,7)57-44(38(28)50,45(30,32)56-36)18-14-25(5)40(53)54-9/h11-12,14-15,17,19-20,28-30,34H,10,13,16,18,21-22,46H2,1-9H3,(H,47,48)(H,51,52)/b25-14-.
What are the key properties of 2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid?
2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid has a molecular weight of 811.01 g/mol, XLogP of 7.59, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-17-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 71261276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).