ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C23H26N2O5 — CID 6476907

IUPACethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1cc(-c2ccccc2)oc1C
InChIInChI=1S/C23H26N2O5/c1-3-29-21(26)10-9-18(13-17-11-12-24-22(17)27)25-23(28)19-14-20(30-15(19)2)16-7-5-4-6-8-16/h4-10,14,17-18H,3,11-13H2,1-2H3,(H,24,27)(H,25,28)/b10-9+/t17-,18+/m0/s1
InChIKeyWSSVOQXLYLWPSH-GBXWSJCFSA-N
MW410.47 g/mol
LogP3.00
Rot. Bonds8

About ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 6476907) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID6476907
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Nameethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1cc(-c2ccccc2)oc1C
InChIInChI=1S/C23H26N2O5/c1-3-29-21(26)10-9-18(13-17-11-12-24-22(17)27)25-23(28)19-14-20(30-15(19)2)16-7-5-4-6-8-16/h4-10,14,17-18H,3,11-13H2,1-2H3,(H,24,27)(H,25,28)/b10-9+/t17-,18+/m0/s1
InChIKeyWSSVOQXLYLWPSH-GBXWSJCFSA-N
XLogP3.00
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 6476907) is ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1cc(-c2ccccc2)oc1C.
What is the InChIKey of ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is WSSVOQXLYLWPSH-GBXWSJCFSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-3-29-21(26)10-9-18(13-17-11-12-24-22(17)27)25-23(28)19-14-20(30-15(19)2)16-7-5-4-6-8-16/h4-10,14,17-18H,3,11-13H2,1-2H3,(H,24,27)(H,25,28)/b10-9+/t17-,18+/m0/s1.
What are the key properties of ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 410.47 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6476907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).