methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate

C22H25N5O6 — CID 139628138

IUPACmethyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1cnc(-c2ccc([C@@H](O)[C@@H]3CN(CC(=O)OC)C(=O)[C@H]3CC(=O)OC)cc2)nc1
InChIInChI=1S/C22H25N5O6/c1-32-17(28)7-15-16(10-27(22(15)31)11-18(29)33-2)19(30)12-3-5-13(6-4-12)21-25-8-14(9-26-21)20(23)24/h3-6,8-9,15-16,19,30H,7,10-11H2,1-2H3,(H3,23,24)/t15-,16+,19+/m0/s1
InChIKeyFMFWWYJPYPXMCL-FRQCXROJSA-N
MW455.47 g/mol
LogP0.27
Rot. Bonds8

About methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate

methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate (PubChem CID 139628138) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
PubChem CID139628138
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Namemethyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1cnc(-c2ccc([C@@H](O)[C@@H]3CN(CC(=O)OC)C(=O)[C@H]3CC(=O)OC)cc2)nc1
InChIInChI=1S/C22H25N5O6/c1-32-17(28)7-15-16(10-27(22(15)31)11-18(29)33-2)19(30)12-3-5-13(6-4-12)21-25-8-14(9-26-21)20(23)24/h3-6,8-9,15-16,19,30H,7,10-11H2,1-2H3,(H3,23,24)/t15-,16+,19+/m0/s1
InChIKeyFMFWWYJPYPXMCL-FRQCXROJSA-N
XLogP0.27
TPSA168.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate (CID 139628138) is methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate is [H]/N=C(\N)c1cnc(-c2ccc([C@@H](O)[C@@H]3CN(CC(=O)OC)C(=O)[C@H]3CC(=O)OC)cc2)nc1.
What is the InChIKey of methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is FMFWWYJPYPXMCL-FRQCXROJSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-32-17(28)7-15-16(10-27(22(15)31)11-18(29)33-2)19(30)12-3-5-13(6-4-12)21-25-8-14(9-26-21)20(23)24/h3-6,8-9,15-16,19,30H,7,10-11H2,1-2H3,(H3,23,24)/t15-,16+,19+/m0/s1.
What are the key properties of methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate?
methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 455.47 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 139628138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).