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

C22H26ClN5O6 — CID 139628137

IUPACmethyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[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.ClH/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);1H/t15-,16+,19+;/m0./s1
InChIKeyJPDHAZVSYFIBRO-CSILURGSSA-N
MW491.93 g/mol
LogP0.69
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;hydrochloride

methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 139628137) has the molecular formula C22H26ClN5O6 and a molecular weight of 491.93 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;hydrochloride.

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;hydrochloride
PubChem CID139628137
Molecular FormulaC22H26ClN5O6
Molecular Weight491.93 g/mol
Exact Mass491.16
IUPAC Namemethyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[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.ClH/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);1H/t15-,16+,19+;/m0./s1
InChIKeyJPDHAZVSYFIBRO-CSILURGSSA-N
XLogP0.69
TPSA168.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 50.69
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'}

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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;hydrochloride?
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;hydrochloride (CID 139628137) is methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is JPDHAZVSYFIBRO-CSILURGSSA-N. The full InChI is InChI=1S/C22H25N5O6.ClH/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);1H/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;hydrochloride?
methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 491.93 g/mol, XLogP of 0.69, 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;hydrochloride is sourced from PubChem (CID 139628137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).