N-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide

C18H24N4O6S — CID 11495547

IUPACN-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide
SMILESCC(NC(=O)C(=O)NCc1ccccc1)C(=O)NC(C=O)CCC(=O)NS(C)=O
InChIInChI=1S/C18H24N4O6S/c1-12(16(25)21-14(11-23)8-9-15(24)22-29(2)28)20-18(27)17(26)19-10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,19,26)(H,20,27)(H,21,25)(H,22,24)
InChIKeyKSVYSKSIJUMFLO-UHFFFAOYSA-N
MW424.48 g/mol
LogP-1.32
Rot. Bonds10

About N-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide

N-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide (PubChem CID 11495547) has the molecular formula C18H24N4O6S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide.

Molecular Properties

Compound NameN-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide
PubChem CID11495547
Molecular FormulaC18H24N4O6S
Molecular Weight424.48 g/mol
Exact Mass424.14
IUPAC NameN-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide
SMILESCC(NC(=O)C(=O)NCc1ccccc1)C(=O)NC(C=O)CCC(=O)NS(C)=O
InChIInChI=1S/C18H24N4O6S/c1-12(16(25)21-14(11-23)8-9-15(24)22-29(2)28)20-18(27)17(26)19-10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,19,26)(H,20,27)(H,21,25)(H,22,24)
InChIKeyKSVYSKSIJUMFLO-UHFFFAOYSA-N
XLogP-1.32
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-tert-butylphenyl)-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]oxamide
CID 11555023
N-(2-benzylphenyl)-N'-[1-[[5-(methanesulfonamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide
CID 11519175
(2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide
CID 175689376
(2S)-2-acetamido-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]propanamide
CID 167024593
2-[(2-aminoacetyl)amino]-N-benzylpropanamide
CID 119304547
7-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]heptanamide
CID 119750951
N-benzyl-2-(methylcarbamoylamino)propanamide
CID 47377374
N-benzyl-N'-[(2S)-2-hydroxypropyl]oxamide
CID 6593599
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
N-(2-benzylphenyl)-N'-[1-[[4-(methanesulfonamido)-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]oxamide
CID 11649056
3-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]butanamide
CID 119750989
(2R)-2-[[(4S)-4-amino-5-(benzylamino)-5-oxopentanoyl]amino]propanoic acid
CID 11381255

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide?
The IUPAC name of N-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide (CID 11495547) is N-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide.
What is the SMILES notation for N-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide?
The canonical SMILES for N-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide is CC(NC(=O)C(=O)NCc1ccccc1)C(=O)NC(C=O)CCC(=O)NS(C)=O.
What is the InChIKey of N-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide?
The InChIKey is KSVYSKSIJUMFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6S/c1-12(16(25)21-14(11-23)8-9-15(24)22-29(2)28)20-18(27)17(26)19-10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,19,26)(H,20,27)(H,21,25)(H,22,24).
What are the key properties of N-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide?
N-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide has a molecular weight of 424.48 g/mol, XLogP of -1.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[1-[[5-(methanesulfinamido)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]oxamide is sourced from PubChem (CID 11495547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).