methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate

C19H22N4O4S — CID 22856348

IUPACmethyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate
SMILES[H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CCC(=O)OC)C(=O)N3)cc2)s1
InChIInChI=1S/C19H22N4O4S/c1-26-16(24)7-4-12-8-13(23-18(12)25)10-27-14-5-2-11(3-6-14)19-22-9-15(28-19)17(20)21/h2-3,5-6,9,12-13H,4,7-8,10H2,1H3,(H3,20,21)(H,23,25)/t12-,13+/m1/s1
InChIKeyRXIMCKQKAWFDSQ-OLZOCXBDSA-N
MW402.48 g/mol
LogP1.93
Rot. Bonds8

About methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate

methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 22856348) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate
PubChem CID22856348
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Namemethyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate
SMILES[H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CCC(=O)OC)C(=O)N3)cc2)s1
InChIInChI=1S/C19H22N4O4S/c1-26-16(24)7-4-12-8-13(23-18(12)25)10-27-14-5-2-11(3-6-14)19-22-9-15(28-19)17(20)21/h2-3,5-6,9,12-13H,4,7-8,10H2,1H3,(H3,20,21)(H,23,25)/t12-,13+/m1/s1
InChIKeyRXIMCKQKAWFDSQ-OLZOCXBDSA-N
XLogP1.93
TPSA127.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate (CID 22856348) is methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate is [H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CCC(=O)OC)C(=O)N3)cc2)s1.
What is the InChIKey of methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is RXIMCKQKAWFDSQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-26-16(24)7-4-12-8-13(23-18(12)25)10-27-14-5-2-11(3-6-14)19-22-9-15(28-19)17(20)21/h2-3,5-6,9,12-13H,4,7-8,10H2,1H3,(H3,20,21)(H,23,25)/t12-,13+/m1/s1.
What are the key properties of methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate?
methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 402.48 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 22856348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).