[9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate

C31H37N5O7 — CID 137487504

IUPAC[9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate
SMILESCCCN(N)/C=C(\N)CCOC(=O)NCCNc1ccc(C2(OC=O)c3ccc(O)cc3Oc3cc(O)ccc32)c(C)c1
InChIInChI=1S/C31H37N5O7/c1-3-13-36(33)18-21(32)10-14-41-30(40)35-12-11-34-22-4-7-25(20(2)15-22)31(42-19-37)26-8-5-23(38)16-28(26)43-29-17-24(39)6-9-27(29)31/h4-9,15-19,34,38-39H,3,10-14,32-33H2,1-2H3,(H,35,40)/b21-18-
InChIKeyZBYSXTFSBZSPLC-UZYVYHOESA-N
MW591.67 g/mol
LogP3.89
Rot. Bonds13

About [9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate

[9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate (PubChem CID 137487504) has the molecular formula C31H37N5O7 and a molecular weight of 591.67 g/mol. Its IUPAC name is [9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate.

Molecular Properties

Compound Name[9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate
PubChem CID137487504
Molecular FormulaC31H37N5O7
Molecular Weight591.67 g/mol
Exact Mass591.27
IUPAC Name[9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate
SMILESCCCN(N)/C=C(\N)CCOC(=O)NCCNc1ccc(C2(OC=O)c3ccc(O)cc3Oc3cc(O)ccc32)c(C)c1
InChIInChI=1S/C31H37N5O7/c1-3-13-36(33)18-21(32)10-14-41-30(40)35-12-11-34-22-4-7-25(20(2)15-22)31(42-19-37)26-8-5-23(38)16-28(26)43-29-17-24(39)6-9-27(29)31/h4-9,15-19,34,38-39H,3,10-14,32-33H2,1-2H3,(H,35,40)/b21-18-
InChIKeyZBYSXTFSBZSPLC-UZYVYHOESA-N
XLogP3.89
TPSA181.63 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 53.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate?
The IUPAC name of [9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate (CID 137487504) is [9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate.
What is the SMILES notation for [9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate?
The canonical SMILES for [9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate is CCCN(N)/C=C(\N)CCOC(=O)NCCNc1ccc(C2(OC=O)c3ccc(O)cc3Oc3cc(O)ccc32)c(C)c1.
What is the InChIKey of [9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate?
The InChIKey is ZBYSXTFSBZSPLC-UZYVYHOESA-N. The full InChI is InChI=1S/C31H37N5O7/c1-3-13-36(33)18-21(32)10-14-41-30(40)35-12-11-34-22-4-7-25(20(2)15-22)31(42-19-37)26-8-5-23(38)16-28(26)43-29-17-24(39)6-9-27(29)31/h4-9,15-19,34,38-39H,3,10-14,32-33H2,1-2H3,(H,35,40)/b21-18-.
What are the key properties of [9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate?
[9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate has a molecular weight of 591.67 g/mol, XLogP of 3.89, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate is sourced from PubChem (CID 137487504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).