N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide

C34H42BrN5O8 — CID 162950232

IUPACN-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOCn1nc(Br)nc1NCCNC(=O)CC(c1ccc(OC)cc1)c1c(O)cc2c(c1O)C(=O)OC(C)CCCC(=O)CCCC=C2
InChIInChI=1S/C34H42BrN5O8/c1-21-8-7-11-24(41)10-6-4-5-9-23-18-27(42)30(31(44)29(23)32(45)48-21)26(22-12-14-25(47-3)15-13-22)19-28(43)36-16-17-37-34-38-33(35)39-40(34)20-46-2/h5,9,12-15,18,21,26,42,44H,4,6-8,10-11,16-17,19-20H2,1-3H3,(H,36,43)(H,37,38,39)
InChIKeyVVJCKEQSQUKCLI-UHFFFAOYSA-N
MW728.64 g/mol
LogP5.30
Rot. Bonds11

About N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide

N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide (PubChem CID 162950232) has the molecular formula C34H42BrN5O8 and a molecular weight of 728.64 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide
PubChem CID162950232
Molecular FormulaC34H42BrN5O8
Molecular Weight728.64 g/mol
Exact Mass727.22
IUPAC NameN-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOCn1nc(Br)nc1NCCNC(=O)CC(c1ccc(OC)cc1)c1c(O)cc2c(c1O)C(=O)OC(C)CCCC(=O)CCCC=C2
InChIInChI=1S/C34H42BrN5O8/c1-21-8-7-11-24(41)10-6-4-5-9-23-18-27(42)30(31(44)29(23)32(45)48-21)26(22-12-14-25(47-3)15-13-22)19-28(43)36-16-17-37-34-38-33(35)39-40(34)20-46-2/h5,9,12-15,18,21,26,42,44H,4,6-8,10-11,16-17,19-20H2,1-3H3,(H,36,43)(H,37,38,39)
InChIKeyVVJCKEQSQUKCLI-UHFFFAOYSA-N
XLogP5.30
TPSA174.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.64
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide (CID 162950232) is N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide is COCn1nc(Br)nc1NCCNC(=O)CC(c1ccc(OC)cc1)c1c(O)cc2c(c1O)C(=O)OC(C)CCCC(=O)CCCC=C2.
What is the InChIKey of N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is VVJCKEQSQUKCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42BrN5O8/c1-21-8-7-11-24(41)10-6-4-5-9-23-18-27(42)30(31(44)29(23)32(45)48-21)26(22-12-14-25(47-3)15-13-22)19-28(43)36-16-17-37-34-38-33(35)39-40(34)20-46-2/h5,9,12-15,18,21,26,42,44H,4,6-8,10-11,16-17,19-20H2,1-3H3,(H,36,43)(H,37,38,39).
What are the key properties of N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide?
N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 728.64 g/mol, XLogP of 5.30, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 162950232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).