ethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate

C33H40N4O6 — CID 144930553

IUPACethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate
SMILES[H]/N=C(C(=C(\N)C(=O)OCC)/c1ccc(OCc2ccc(C(C)C)cc2)c(OC)c1)\c1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H40N4O6/c1-8-41-31(38)30(35)28(29(34)24-15-16-36-27(18-24)37-32(39)43-33(4,5)6)23-13-14-25(26(17-23)40-7)42-19-21-9-11-22(12-10-21)20(2)3/h9-18,20,34H,8,19,35H2,1-7H3,(H,36,37,39)/b30-28-,34-29+
InChIKeyATVHBULEVRCDFW-UPMNUNLPSA-N
MW588.71 g/mol
LogP6.44
Rot. Bonds11

About ethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate

ethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate (PubChem CID 144930553) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is ethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate
PubChem CID144930553
Molecular FormulaC33H40N4O6
Molecular Weight588.71 g/mol
Exact Mass588.29
IUPAC Nameethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate
SMILES[H]/N=C(C(=C(\N)C(=O)OCC)/c1ccc(OCc2ccc(C(C)C)cc2)c(OC)c1)\c1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H40N4O6/c1-8-41-31(38)30(35)28(29(34)24-15-16-36-27(18-24)37-32(39)43-33(4,5)6)23-13-14-25(26(17-23)40-7)42-19-21-9-11-22(12-10-21)20(2)3/h9-18,20,34H,8,19,35H2,1-7H3,(H,36,37,39)/b30-28-,34-29+
InChIKeyATVHBULEVRCDFW-UPMNUNLPSA-N
XLogP6.44
TPSA145.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate?
The IUPAC name of ethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate (CID 144930553) is ethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate is [H]/N=C(C(=C(\N)C(=O)OCC)/c1ccc(OCc2ccc(C(C)C)cc2)c(OC)c1)\c1ccnc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate?
The InChIKey is ATVHBULEVRCDFW-UPMNUNLPSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-8-41-31(38)30(35)28(29(34)24-15-16-36-27(18-24)37-32(39)43-33(4,5)6)23-13-14-25(26(17-23)40-7)42-19-21-9-11-22(12-10-21)20(2)3/h9-18,20,34H,8,19,35H2,1-7H3,(H,36,37,39)/b30-28-,34-29+.
What are the key properties of ethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate?
ethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate has a molecular weight of 588.71 g/mol, XLogP of 6.44, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-amino-4-imino-3-[3-methoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate is sourced from PubChem (CID 144930553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).