ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate

C39H56N4O8S — CID 146312661

IUPACethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN(C)S(=O)(=O)c2ccc(OCCCCCCNC(=O)OC(C)(C)C)cc2)c1)c1cc(N)c(NC)c(OC)c1
InChIInChI=1S/C39H56N4O8S/c1-9-49-36(44)25-33(29-23-34(40)37(41-6)35(24-29)48-8)28-15-14-27(2)30(22-28)26-43(7)52(46,47)32-18-16-31(17-19-32)50-21-13-11-10-12-20-42-38(45)51-39(3,4)5/h14-19,22-24,33,41H,9-13,20-21,25-26,40H2,1-8H3,(H,42,45)
InChIKeyWEZSTVBJILDYQE-UHFFFAOYSA-N
MW740.96 g/mol
LogP7.00
Rot. Bonds19

About ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate

ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate (PubChem CID 146312661) has the molecular formula C39H56N4O8S and a molecular weight of 740.96 g/mol. Its IUPAC name is ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate
PubChem CID146312661
Molecular FormulaC39H56N4O8S
Molecular Weight740.96 g/mol
Exact Mass740.38
IUPAC Nameethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN(C)S(=O)(=O)c2ccc(OCCCCCCNC(=O)OC(C)(C)C)cc2)c1)c1cc(N)c(NC)c(OC)c1
InChIInChI=1S/C39H56N4O8S/c1-9-49-36(44)25-33(29-23-34(40)37(41-6)35(24-29)48-8)28-15-14-27(2)30(22-28)26-43(7)52(46,47)32-18-16-31(17-19-32)50-21-13-11-10-12-20-42-38(45)51-39(3,4)5/h14-19,22-24,33,41H,9-13,20-21,25-26,40H2,1-8H3,(H,42,45)
InChIKeyWEZSTVBJILDYQE-UHFFFAOYSA-N
XLogP7.00
TPSA158.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.96
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate (CID 146312661) is ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN(C)S(=O)(=O)c2ccc(OCCCCCCNC(=O)OC(C)(C)C)cc2)c1)c1cc(N)c(NC)c(OC)c1.
What is the InChIKey of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate?
The InChIKey is WEZSTVBJILDYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N4O8S/c1-9-49-36(44)25-33(29-23-34(40)37(41-6)35(24-29)48-8)28-15-14-27(2)30(22-28)26-43(7)52(46,47)32-18-16-31(17-19-32)50-21-13-11-10-12-20-42-38(45)51-39(3,4)5/h14-19,22-24,33,41H,9-13,20-21,25-26,40H2,1-8H3,(H,42,45).
What are the key properties of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate?
ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate has a molecular weight of 740.96 g/mol, XLogP of 7.00, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate is sourced from PubChem (CID 146312661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).