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

C24H31N5O3S — CID 155144649

IUPAC1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc(CCCC)cc2)c1
InChIInChI=1S/C24H31N5O3S/c1-2-3-5-16-7-9-17(10-8-16)23(31)28-14-21(30)29-11-4-6-20(29)24(32)27-13-19-12-18(15-33-19)22(25)26/h7-10,12,15,20H,2-6,11,13-14H2,1H3,(H3,25,26)(H,27,32)(H,28,31)
InChIKeyBUURTLNCIJTLQK-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.41
Rot. Bonds10

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

1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 155144649) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID155144649
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc(CCCC)cc2)c1
InChIInChI=1S/C24H31N5O3S/c1-2-3-5-16-7-9-17(10-8-16)23(31)28-14-21(30)29-11-4-6-20(29)24(32)27-13-19-12-18(15-33-19)22(25)26/h7-10,12,15,20H,2-6,11,13-14H2,1H3,(H3,25,26)(H,27,32)(H,28,31)
InChIKeyBUURTLNCIJTLQK-UHFFFAOYSA-N
XLogP2.41
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395716
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 167395656
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane
CID 163225997
(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 170297801
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol
CID 169198070
(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
(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-(2-methylphenoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 159761305
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 169199035
(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 158774933

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide (CID 155144649) is 1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc(CCCC)cc2)c1.
What is the InChIKey of 1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is BUURTLNCIJTLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-2-3-5-16-7-9-17(10-8-16)23(31)28-14-21(30)29-11-4-6-20(29)24(32)27-13-19-12-18(15-33-19)22(25)26/h7-10,12,15,20H,2-6,11,13-14H2,1H3,(H3,25,26)(H,27,32)(H,28,31).
What are the key properties of 1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 2.41, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155144649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).