N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide

C23H36N6O4S — CID 22867969

IUPACN-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)C2CCCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1
InChIInChI=1S/C23H36N6O4S/c1-34(32,33)27-19(15-17-7-3-2-4-8-17)22(31)29-12-6-5-9-20(29)21(30)26-16-18-10-13-28(14-11-18)23(24)25/h2-4,7-8,18-20,27H,5-6,9-16H2,1H3,(H3,24,25)(H,26,30)/t19-,20?/m1/s1
InChIKeyWPSRBCFEIYKCRE-FIWHBWSRSA-N
MW492.65 g/mol
LogP0.25
Rot. Bonds8

About N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide

N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide (PubChem CID 22867969) has the molecular formula C23H36N6O4S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide
PubChem CID22867969
Molecular FormulaC23H36N6O4S
Molecular Weight492.65 g/mol
Exact Mass492.25
IUPAC NameN-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)C2CCCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1
InChIInChI=1S/C23H36N6O4S/c1-34(32,33)27-19(15-17-7-3-2-4-8-17)22(31)29-12-6-5-9-20(29)21(30)26-16-18-10-13-28(14-11-18)23(24)25/h2-4,7-8,18-20,27H,5-6,9-16H2,1H3,(H3,24,25)(H,26,30)/t19-,20?/m1/s1
InChIKeyWPSRBCFEIYKCRE-FIWHBWSRSA-N
XLogP0.25
TPSA148.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 50.25
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-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 67747875
(2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 173335027
(2S)-N-[[1-[N'-(2,2-dimethylpropanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 67747946
tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate
CID 173335042
(2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 173335062
(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 173335080
[4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate
CID 173335120
methyl 3-cyclohexyl-4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutanoate
CID 173335059
[5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate
CID 173335139
(2S)-N-[[1-[(hydroxyhydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 67768813
(2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
CID 54043279
(2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 131719589

Frequently Asked Questions

What is the IUPAC name of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide?
The IUPAC name of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide (CID 22867969) is N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide?
The canonical SMILES for N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide is [H]/N=C(\N)N1CCC(CNC(=O)C2CCCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1.
What is the InChIKey of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide?
The InChIKey is WPSRBCFEIYKCRE-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H36N6O4S/c1-34(32,33)27-19(15-17-7-3-2-4-8-17)22(31)29-12-6-5-9-20(29)21(30)26-16-18-10-13-28(14-11-18)23(24)25/h2-4,7-8,18-20,27H,5-6,9-16H2,1H3,(H3,24,25)(H,26,30)/t19-,20?/m1/s1.
What are the key properties of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide?
N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 0.25, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 22867969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).