(4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid

C40H59N5O8S — CID 146312628

IUPAC(4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid
SMILESC/C=C\C(C)=C(/C=C/C(CC(=O)O)c1cc(N)c(N(C)N)c(OC)c1)CN1CC(C)Oc2cc(CCCOCCOCCOCCNC(C)=O)ccc2S1
InChIInChI=1S/C40H59N5O8S/c1-7-9-28(2)33(13-12-32(25-39(47)48)34-23-35(41)40(44(5)42)37(24-34)49-6)27-45-26-29(3)53-36-22-31(11-14-38(36)54-45)10-8-16-50-18-20-52-21-19-51-17-15-43-30(4)46/h7,9,11-14,22-24,29,32H,8,10,15-21,25-27,41-42H2,1-6H3,(H,43,46)(H,47,48)/b9-7-,13-12+,33-28+
InChIKeyZBUYJHLIQLWPPA-KRXKMNBQSA-N
MW770.01 g/mol
LogP5.50
Rot. Bonds23

About (4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid

(4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid (PubChem CID 146312628) has the molecular formula C40H59N5O8S and a molecular weight of 770.01 g/mol. Its IUPAC name is (4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid.

Molecular Properties

Compound Name(4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid
PubChem CID146312628
Molecular FormulaC40H59N5O8S
Molecular Weight770.01 g/mol
Exact Mass769.41
IUPAC Name(4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid
SMILESC/C=C\C(C)=C(/C=C/C(CC(=O)O)c1cc(N)c(N(C)N)c(OC)c1)CN1CC(C)Oc2cc(CCCOCCOCCOCCNC(C)=O)ccc2S1
InChIInChI=1S/C40H59N5O8S/c1-7-9-28(2)33(13-12-32(25-39(47)48)34-23-35(41)40(44(5)42)37(24-34)49-6)27-45-26-29(3)53-36-22-31(11-14-38(36)54-45)10-8-16-50-18-20-52-21-19-51-17-15-43-30(4)46/h7,9,11-14,22-24,29,32H,8,10,15-21,25-27,41-42H2,1-6H3,(H,43,46)(H,47,48)/b9-7-,13-12+,33-28+
InChIKeyZBUYJHLIQLWPPA-KRXKMNBQSA-N
XLogP5.50
TPSA171.07 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.01
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid?
The IUPAC name of (4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid (CID 146312628) is (4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid.
What is the SMILES notation for (4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid?
The canonical SMILES for (4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid is C/C=C\C(C)=C(/C=C/C(CC(=O)O)c1cc(N)c(N(C)N)c(OC)c1)CN1CC(C)Oc2cc(CCCOCCOCCOCCNC(C)=O)ccc2S1.
What is the InChIKey of (4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid?
The InChIKey is ZBUYJHLIQLWPPA-KRXKMNBQSA-N. The full InChI is InChI=1S/C40H59N5O8S/c1-7-9-28(2)33(13-12-32(25-39(47)48)34-23-35(41)40(44(5)42)37(24-34)49-6)27-45-26-29(3)53-36-22-31(11-14-38(36)54-45)10-8-16-50-18-20-52-21-19-51-17-15-43-30(4)46/h7,9,11-14,22-24,29,32H,8,10,15-21,25-27,41-42H2,1-6H3,(H,43,46)(H,47,48)/b9-7-,13-12+,33-28+.
What are the key properties of (4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid?
(4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid has a molecular weight of 770.01 g/mol, XLogP of 5.50, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8Z)-6-[[7-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propyl]-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-7-methyldeca-4,6,8-trienoic acid is sourced from PubChem (CID 146312628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).