N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

C22H27N5O4S — CID 167395716

IUPACN-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc(OCC)cc2)c1
InChIInChI=1S/C22H27N5O4S/c1-2-31-16-7-5-14(6-8-16)21(29)26-12-19(28)27-9-3-4-18(27)22(30)25-11-17-10-15(13-32-17)20(23)24/h5-8,10,13,18H,2-4,9,11-12H2,1H3,(H3,23,24)(H,25,30)(H,26,29)
InChIKeyROBYCPNRQMGGGI-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.47
Rot. Bonds9

About N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 167395716) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID167395716
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc(OCC)cc2)c1
InChIInChI=1S/C22H27N5O4S/c1-2-31-16-7-5-14(6-8-16)21(29)26-12-19(28)27-9-3-4-18(27)22(30)25-11-17-10-15(13-32-17)20(23)24/h5-8,10,13,18H,2-4,9,11-12H2,1H3,(H3,23,24)(H,25,30)(H,26,29)
InChIKeyROBYCPNRQMGGGI-UHFFFAOYSA-N
XLogP1.47
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.47
H-Bond Donors ≤ 54
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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Related Compounds

N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395693
1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 155144649
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane
CID 163225997
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 167395656
(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 170297801
(4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-3-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxamide
CID 162515494
N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-oxo-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395676
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol
CID 169198070
(2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide
CID 162515502
(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 163226634
(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 158774933
(4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide
CID 163225983

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 167395716) is N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc(OCC)cc2)c1.
What is the InChIKey of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is ROBYCPNRQMGGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-2-31-16-7-5-14(6-8-16)21(29)26-12-19(28)27-9-3-4-18(27)22(30)25-11-17-10-15(13-32-17)20(23)24/h5-8,10,13,18H,2-4,9,11-12H2,1H3,(H3,23,24)(H,25,30)(H,26,29).
What are the key properties of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 1.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167395716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).