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

C23H29N5O4S — CID 167395693

IUPACN-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc(OCCC)cc2)c1
InChIInChI=1S/C23H29N5O4S/c1-2-10-32-17-7-5-15(6-8-17)22(30)27-13-20(29)28-9-3-4-19(28)23(31)26-12-18-11-16(14-33-18)21(24)25/h5-8,11,14,19H,2-4,9-10,12-13H2,1H3,(H3,24,25)(H,26,31)(H,27,30)
InChIKeyONOXJWCBQAGQAG-UHFFFAOYSA-N
MW471.58 g/mol
LogP1.86
Rot. Bonds10

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

N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 167395693) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID167395693
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC NameN-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc(OCCC)cc2)c1
InChIInChI=1S/C23H29N5O4S/c1-2-10-32-17-7-5-15(6-8-17)22(30)27-13-20(29)28-9-3-4-19(28)23(31)26-12-18-11-16(14-33-18)21(24)25/h5-8,11,14,19H,2-4,9-10,12-13H2,1H3,(H3,24,25)(H,26,31)(H,27,30)
InChIKeyONOXJWCBQAGQAG-UHFFFAOYSA-N
XLogP1.86
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.86
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-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395716
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
(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
(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 158774933
(3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 163226237

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 167395693) is N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc(OCCC)cc2)c1.
What is the InChIKey of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is ONOXJWCBQAGQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-2-10-32-17-7-5-15(6-8-17)22(30)27-13-20(29)28-9-3-4-19(28)23(31)26-12-18-11-16(14-33-18)21(24)25/h5-8,11,14,19H,2-4,9-10,12-13H2,1H3,(H3,24,25)(H,26,31)(H,27,30).
What are the key properties of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 1.86, 10 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-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167395693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).