(E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide)

C70H90N10O14 — CID 53245988

IUPAC(E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide)
SMILESCn1cc(-c2ccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)cc2)cn1.Cn1cc(-c2ccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)cc2)cn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C33H43N5O5.C4H4O4/c2*1-37-22-27(21-35-37)25-9-7-24(8-10-25)14-19-42-20-15-31(41)38(28-5-3-2-4-6-28)18-17-34-16-13-26-11-12-29(39)32-33(26)43-23-30(40)36-32;5-3(6)1-2-4(7)8/h2*7-12,21-22,28,34,39H,2-6,13-20,23H2,1H3,(H,36,40);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyDUAPBFDTNANYJM-WXXKFALUSA-N
MW1295.55 g/mol
LogP7.84
Rot. Bonds30

About (E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide)

(E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide) (PubChem CID 53245988) has the molecular formula C70H90N10O14 and a molecular weight of 1295.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide)
PubChem CID53245988
Molecular FormulaC70H90N10O14
Molecular Weight1295.55 g/mol
Exact Mass1294.66
IUPAC Name(E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide)
SMILESCn1cc(-c2ccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)cc2)cn1.Cn1cc(-c2ccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)cc2)cn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C33H43N5O5.C4H4O4/c2*1-37-22-27(21-35-37)25-9-7-24(8-10-25)14-19-42-20-15-31(41)38(28-5-3-2-4-6-28)18-17-34-16-13-26-11-12-29(39)32-33(26)43-23-30(40)36-32;5-3(6)1-2-4(7)8/h2*7-12,21-22,28,34,39H,2-6,13-20,23H2,1H3,(H,36,40);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyDUAPBFDTNANYJM-WXXKFALUSA-N
XLogP7.84
TPSA310.50 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001295.55
LogP ≤ 57.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide)?
The IUPAC name of (E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide) (CID 53245988) is (E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide) is Cn1cc(-c2ccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)cc2)cn1.Cn1cc(-c2ccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)cc2)cn1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide)?
The InChIKey is DUAPBFDTNANYJM-WXXKFALUSA-N. The full InChI is InChI=1S/2C33H43N5O5.C4H4O4/c2*1-37-22-27(21-35-37)25-9-7-24(8-10-25)14-19-42-20-15-31(41)38(28-5-3-2-4-6-28)18-17-34-16-13-26-11-12-29(39)32-33(26)43-23-30(40)36-32;5-3(6)1-2-4(7)8/h2*7-12,21-22,28,34,39H,2-6,13-20,23H2,1H3,(H,36,40);1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide)?
(E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide) has a molecular weight of 1295.55 g/mol, XLogP of 7.84, 30 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide) is sourced from PubChem (CID 53245988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).