(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid

C18H19N3O4S — CID 121352993

IUPAC(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CN3CCC[C@@H]3C(=O)O)s2)cc1
InChIInChI=1S/C18H19N3O4S/c19-16(20)11-3-5-12(6-4-11)25-18(24)15-8-7-13(26-15)10-21-9-1-2-14(21)17(22)23/h3-8,14H,1-2,9-10H2,(H3,19,20)(H,22,23)/t14-/m1/s1
InChIKeyOLKNNDZDXSKNHR-CQSZACIVSA-N
MW373.43 g/mol
LogP2.30
Rot. Bonds6

About (2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid

(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 121352993) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is (2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID121352993
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CN3CCC[C@@H]3C(=O)O)s2)cc1
InChIInChI=1S/C18H19N3O4S/c19-16(20)11-3-5-12(6-4-11)25-18(24)15-8-7-13(26-15)10-21-9-1-2-14(21)17(22)23/h3-8,14H,1-2,9-10H2,(H3,19,20)(H,22,23)/t14-/m1/s1
InChIKeyOLKNNDZDXSKNHR-CQSZACIVSA-N
XLogP2.30
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.30
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 121353461
(2S)-1-[[5-(4-chlorobenzoyl)thiophen-2-yl]methyl]piperidine-2-carboxylic acid
CID 51547671
(2R)-1-[[5-(4-chlorobenzoyl)thiophen-2-yl]methyl]piperidine-2-carboxylic acid
CID 51547673
(2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid
CID 157354758
1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 122040447
1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid
CID 155681206
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
(2S)-1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038693
(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 155681211
(4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 162325325
(2R)-1-[(5-methylsulfanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 100662036
methyl 1-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxylate
CID 55134425

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid (CID 121352993) is (2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CN3CCC[C@@H]3C(=O)O)s2)cc1.
What is the InChIKey of (2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OLKNNDZDXSKNHR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19N3O4S/c19-16(20)11-3-5-12(6-4-11)25-18(24)15-8-7-13(26-15)10-21-9-1-2-14(21)17(22)23/h3-8,14H,1-2,9-10H2,(H3,19,20)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 373.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 121352993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).