2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide

C20H27N7O6S — CID 18172489

IUPAC2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide
SMILESCn1cc(NS(=O)(=O)Cc2ccccc2)c(=O)n(CC(=O)NC(C=O)CCCN=C(N)N)c1=O
InChIInChI=1S/C20H27N7O6S/c1-26-10-16(25-34(32,33)13-14-6-3-2-4-7-14)18(30)27(20(26)31)11-17(29)24-15(12-28)8-5-9-23-19(21)22/h2-4,6-7,10,12,15,25H,5,8-9,11,13H2,1H3,(H,24,29)(H4,21,22,23)
InChIKeyJNTPBLDQGMLTBH-UHFFFAOYSA-N
MW493.55 g/mol
LogP-1.77
Rot. Bonds12

About 2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide

2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide (PubChem CID 18172489) has the molecular formula C20H27N7O6S and a molecular weight of 493.55 g/mol. Its IUPAC name is 2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide
PubChem CID18172489
Molecular FormulaC20H27N7O6S
Molecular Weight493.55 g/mol
Exact Mass493.17
IUPAC Name2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide
SMILESCn1cc(NS(=O)(=O)Cc2ccccc2)c(=O)n(CC(=O)NC(C=O)CCCN=C(N)N)c1=O
InChIInChI=1S/C20H27N7O6S/c1-26-10-16(25-34(32,33)13-14-6-3-2-4-7-14)18(30)27(20(26)31)11-17(29)24-15(12-28)8-5-9-23-19(21)22/h2-4,6-7,10,12,15,25H,5,8-9,11,13H2,1H3,(H,24,29)(H4,21,22,23)
InChIKeyJNTPBLDQGMLTBH-UHFFFAOYSA-N
XLogP-1.77
TPSA200.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 158521003
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide
CID 22943453
(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide
CID 91012140
2-[3-(benzenesulfonamido)-2-oxo-4-(2-phenylethyl)-1-pyridinyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide
CID 22943380
(2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide
CID 101001340
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 22943369
methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate
CID 10196750
methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate
CID 146816696
N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide
CID 54045299
2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide
CID 73195488
4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid
CID 10289582
(2S)-2-[[2-[[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10437320

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide?
The IUPAC name of 2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide (CID 18172489) is 2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide.
What is the SMILES notation for 2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide?
The canonical SMILES for 2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide is Cn1cc(NS(=O)(=O)Cc2ccccc2)c(=O)n(CC(=O)NC(C=O)CCCN=C(N)N)c1=O.
What is the InChIKey of 2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide?
The InChIKey is JNTPBLDQGMLTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O6S/c1-26-10-16(25-34(32,33)13-14-6-3-2-4-7-14)18(30)27(20(26)31)11-17(29)24-15(12-28)8-5-9-23-19(21)22/h2-4,6-7,10,12,15,25H,5,8-9,11,13H2,1H3,(H,24,29)(H4,21,22,23).
What are the key properties of 2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide?
2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide has a molecular weight of 493.55 g/mol, XLogP of -1.77, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 18172489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).