ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate

C23H27N5O4 — CID 70086766

IUPACethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(NC(=O)N[C@H]2CCN(c3ccc(C=NN)cc3)C2=O)c1
InChIInChI=1S/C23H27N5O4/c1-2-32-21(29)11-8-16-4-3-5-18(14-16)26-23(31)27-20-12-13-28(22(20)30)19-9-6-17(7-10-19)15-25-24/h3-7,9-10,14-15,20H,2,8,11-13,24H2,1H3,(H2,26,27,31)/t20-/m0/s1
InChIKeyFXMKMLRBIZXTON-FQEVSTJZSA-N
MW437.50 g/mol
LogP2.40
Rot. Bonds8

About ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate

ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate (PubChem CID 70086766) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate
PubChem CID70086766
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Nameethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(NC(=O)N[C@H]2CCN(c3ccc(C=NN)cc3)C2=O)c1
InChIInChI=1S/C23H27N5O4/c1-2-32-21(29)11-8-16-4-3-5-18(14-16)26-23(31)27-20-12-13-28(22(20)30)19-9-6-17(7-10-19)15-25-24/h3-7,9-10,14-15,20H,2,8,11-13,24H2,1H3,(H2,26,27,31)/t20-/m0/s1
InChIKeyFXMKMLRBIZXTON-FQEVSTJZSA-N
XLogP2.40
TPSA126.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate (CID 70086766) is ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate is CCOC(=O)CCc1cccc(NC(=O)N[C@H]2CCN(c3ccc(C=NN)cc3)C2=O)c1.
What is the InChIKey of ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate?
The InChIKey is FXMKMLRBIZXTON-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-2-32-21(29)11-8-16-4-3-5-18(14-16)26-23(31)27-20-12-13-28(22(20)30)19-9-6-17(7-10-19)15-25-24/h3-7,9-10,14-15,20H,2,8,11-13,24H2,1H3,(H2,26,27,31)/t20-/m0/s1.
What are the key properties of ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate?
ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate has a molecular weight of 437.50 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate is sourced from PubChem (CID 70086766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).