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

C22H35N5O3S — CID 167395656

IUPACN-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)CCCCCCCC)c1
InChIInChI=1S/C22H35N5O3S/c1-2-3-4-5-6-7-10-19(28)25-14-20(29)27-11-8-9-18(27)22(30)26-13-17-12-16(15-31-17)21(23)24/h12,15,18H,2-11,13-14H2,1H3,(H3,23,24)(H,25,28)(H,26,30)
InChIKeyWPLFXIFTIZPDKU-UHFFFAOYSA-N
MW449.62 g/mol
LogP2.51
Rot. Bonds13

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

N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 167395656) has the molecular formula C22H35N5O3S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID167395656
Molecular FormulaC22H35N5O3S
Molecular Weight449.62 g/mol
Exact Mass449.25
IUPAC NameN-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)CCCCCCCC)c1
InChIInChI=1S/C22H35N5O3S/c1-2-3-4-5-6-7-10-19(28)25-14-20(29)27-11-8-9-18(27)22(30)26-13-17-12-16(15-31-17)21(23)24/h12,15,18H,2-11,13-14H2,1H3,(H3,23,24)(H,25,28)(H,26,30)
InChIKeyWPLFXIFTIZPDKU-UHFFFAOYSA-N
XLogP2.51
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-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
(2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide
CID 162515502
(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 170297801
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163225712
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-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol
CID 169198070
(1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163226737
N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163226178
(7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid
CID 170165060
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163226424

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide (CID 167395656) is N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)CCCCCCCC)c1.
What is the InChIKey of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is WPLFXIFTIZPDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3S/c1-2-3-4-5-6-7-10-19(28)25-14-20(29)27-11-8-9-18(27)22(30)26-13-17-12-16(15-31-17)21(23)24/h12,15,18H,2-11,13-14H2,1H3,(H3,23,24)(H,25,28)(H,26,30).
What are the key properties of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide?
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 2.51, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167395656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).