2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid

C22H23N3O4 — CID 56998147

IUPAC2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)CCc1cc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3)ccc1-2
InChIInChI=1S/C22H23N3O4/c23-21(24)14-3-5-18-12(7-14)1-2-13-9-17(4-6-19(13)18)29-11-16-8-15(10-20(26)27)22(28)25-16/h3-7,9,15-16H,1-2,8,10-11H2,(H3,23,24)(H,25,28)(H,26,27)/t15-,16-/m0/s1
InChIKeySJGOJCLDZRBJAM-HOTGVXAUSA-N
MW393.44 g/mol
LogP2.09
Rot. Bonds6

About 2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid

2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid (PubChem CID 56998147) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid
PubChem CID56998147
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)CCc1cc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3)ccc1-2
InChIInChI=1S/C22H23N3O4/c23-21(24)14-3-5-18-12(7-14)1-2-13-9-17(4-6-19(13)18)29-11-16-8-15(10-20(26)27)22(28)25-16/h3-7,9,15-16H,1-2,8,10-11H2,(H3,23,24)(H,25,28)(H,26,27)/t15-,16-/m0/s1
InChIKeySJGOJCLDZRBJAM-HOTGVXAUSA-N
XLogP2.09
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 57262238
cyclohexylmethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57104907
[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 57164863
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856498
2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)-ethylamino]ethyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 22863623
2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 70049998
2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 139679323
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863714
2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 139679310
1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride
CID 22867134
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856421
tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856414

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid (CID 56998147) is 2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid is [H]/N=C(\N)c1ccc2c(c1)CCc1cc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3)ccc1-2.
What is the InChIKey of 2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid?
The InChIKey is SJGOJCLDZRBJAM-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H23N3O4/c23-21(24)14-3-5-18-12(7-14)1-2-13-9-17(4-6-19(13)18)29-11-16-8-15(10-20(26)27)22(28)25-16/h3-7,9,15-16H,1-2,8,10-11H2,(H3,23,24)(H,25,28)(H,26,27)/t15-,16-/m0/s1.
What are the key properties of 2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid?
2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid has a molecular weight of 393.44 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 56998147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).