2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide

C23H33N7O7S — CID 15886690

IUPAC2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide
SMILES[H]/N=C(\N)N1CCCC(NC(=O)Cn2c(=O)c(NS(=O)(=O)Cc3ccccc3)cn(COC)c2=O)C1OCC
InChIInChI=1S/C23H33N7O7S/c1-3-37-21-17(10-7-11-29(21)22(24)25)26-19(31)13-30-20(32)18(12-28(15-36-2)23(30)33)27-38(34,35)14-16-8-5-4-6-9-16/h4-6,8-9,12,17,21,27H,3,7,10-11,13-15H2,1-2H3,(H3,24,25)(H,26,31)
InChIKeyISMMPVCSFOBSPS-UHFFFAOYSA-N
MW551.63 g/mol
LogP-0.61
Rot. Bonds11

About 2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide

2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide (PubChem CID 15886690) has the molecular formula C23H33N7O7S and a molecular weight of 551.63 g/mol. Its IUPAC name is 2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide
PubChem CID15886690
Molecular FormulaC23H33N7O7S
Molecular Weight551.63 g/mol
Exact Mass551.22
IUPAC Name2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide
SMILES[H]/N=C(\N)N1CCCC(NC(=O)Cn2c(=O)c(NS(=O)(=O)Cc3ccccc3)cn(COC)c2=O)C1OCC
InChIInChI=1S/C23H33N7O7S/c1-3-37-21-17(10-7-11-29(21)22(24)25)26-19(31)13-30-20(32)18(12-28(15-36-2)23(30)33)27-38(34,35)14-16-8-5-4-6-9-16/h4-6,8-9,12,17,21,27H,3,7,10-11,13-15H2,1-2H3,(H3,24,25)(H,26,31)
InChIKeyISMMPVCSFOBSPS-UHFFFAOYSA-N
XLogP-0.61
TPSA190.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[1-(1-aminoethenyl)-2-ethoxypiperidin-3-yl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 22943424
2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride
CID 158502594
3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide
CID 100980382
tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate
CID 100993151
(2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide
CID 10257345
2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide
CID 10815936
N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride
CID 139646660
(3S)-3-amino-2-ethoxypiperidine-1-carboximidamide
CID 131851052
N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 10051154
2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide
CID 10526735
N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide
CID 67766779
(2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
CID 54043279

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide?
The IUPAC name of 2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide (CID 15886690) is 2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide.
What is the SMILES notation for 2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide?
The canonical SMILES for 2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide is [H]/N=C(\N)N1CCCC(NC(=O)Cn2c(=O)c(NS(=O)(=O)Cc3ccccc3)cn(COC)c2=O)C1OCC.
What is the InChIKey of 2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide?
The InChIKey is ISMMPVCSFOBSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O7S/c1-3-37-21-17(10-7-11-29(21)22(24)25)26-19(31)13-30-20(32)18(12-28(15-36-2)23(30)33)27-38(34,35)14-16-8-5-4-6-9-16/h4-6,8-9,12,17,21,27H,3,7,10-11,13-15H2,1-2H3,(H3,24,25)(H,26,31).
What are the key properties of 2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide?
2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide has a molecular weight of 551.63 g/mol, XLogP of -0.61, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide is sourced from PubChem (CID 15886690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).