methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride

C20H25ClN4O4 — CID 22856421

IUPACmethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)cc2)n1C
InChIInChI=1S/C20H24N4O4.ClH/c1-24-16(7-8-17(24)19(21)22)12-3-5-15(6-4-12)28-11-14-9-13(20(26)23-14)10-18(25)27-2;/h3-8,13-14H,9-11H2,1-2H3,(H3,21,22)(H,23,26);1H/t13-,14-;/m0./s1
InChIKeyZRBGZJXBDNUHBT-IODNYQNNSA-N
MW420.90 g/mol
LogP1.84
Rot. Bonds7

About methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride

methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 22856421) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
PubChem CID22856421
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)cc2)n1C
InChIInChI=1S/C20H24N4O4.ClH/c1-24-16(7-8-17(24)19(21)22)12-3-5-15(6-4-12)28-11-14-9-13(20(26)23-14)10-18(25)27-2;/h3-8,13-14H,9-11H2,1-2H3,(H3,21,22)(H,23,26);1H/t13-,14-;/m0./s1
InChIKeyZRBGZJXBDNUHBT-IODNYQNNSA-N
XLogP1.84
TPSA119.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride (CID 22856421) is methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)cc2)n1C.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?
The InChIKey is ZRBGZJXBDNUHBT-IODNYQNNSA-N. The full InChI is InChI=1S/C20H24N4O4.ClH/c1-24-16(7-8-17(24)19(21)22)12-3-5-15(6-4-12)28-11-14-9-13(20(26)23-14)10-18(25)27-2;/h3-8,13-14H,9-11H2,1-2H3,(H3,21,22)(H,23,26);1H/t13-,14-;/m0./s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 22856421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).