N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide

C22H34N6O4S — CID 67766779

IUPACN-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide
SMILES[H]/N=C(\N)N1CCC(C(=O)NCC2CCCN2C(=O)C(C)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H34N6O4S/c1-16(26-33(31,32)15-17-6-3-2-4-7-17)21(30)28-11-5-8-19(28)14-25-20(29)18-9-12-27(13-10-18)22(23)24/h2-4,6-7,16,18-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)
InChIKeyCPPIXLVFHGNLPU-UHFFFAOYSA-N
MW478.62 g/mol
LogP0.21
Rot. Bonds8

About N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide

N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide (PubChem CID 67766779) has the molecular formula C22H34N6O4S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide
PubChem CID67766779
Molecular FormulaC22H34N6O4S
Molecular Weight478.62 g/mol
Exact Mass478.24
IUPAC NameN-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide
SMILES[H]/N=C(\N)N1CCC(C(=O)NCC2CCCN2C(=O)C(C)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H34N6O4S/c1-16(26-33(31,32)15-17-6-3-2-4-7-17)21(30)28-11-5-8-19(28)14-25-20(29)18-9-12-27(13-10-18)22(23)24/h2-4,6-7,16,18-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)
InChIKeyCPPIXLVFHGNLPU-UHFFFAOYSA-N
XLogP0.21
TPSA148.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 50.21
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

(2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
CID 54043279
N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 22867969
ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate
CID 110348540
(2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide
CID 10257345
N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 11662110
N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide
CID 11518106
1-(4-fluorophenyl)-N-[(2R)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 94811590
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-1-phenylmethanesulfonamide
CID 51087827
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride
CID 158502594
(2S)-1-[(2R)-2-(benzylsulfonylamino)-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10121908

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide?
The IUPAC name of N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide (CID 67766779) is N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide?
The canonical SMILES for N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide is [H]/N=C(\N)N1CCC(C(=O)NCC2CCCN2C(=O)C(C)NS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide?
The InChIKey is CPPIXLVFHGNLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O4S/c1-16(26-33(31,32)15-17-6-3-2-4-7-17)21(30)28-11-5-8-19(28)14-25-20(29)18-9-12-27(13-10-18)22(23)24/h2-4,6-7,16,18-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29).
What are the key properties of N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide?
N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide is sourced from PubChem (CID 67766779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).