methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate

C24H38N8O7S — CID 10196750

IUPACmethyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate
SMILESC/N=C(\N)c1cccc(CS(=O)(=O)NC(CCC(=O)OC)C(=O)N(C)CC(=O)NC(C=O)CCCN=C(N)N)c1
InChIInChI=1S/C24H38N8O7S/c1-28-22(25)17-7-4-6-16(12-17)15-40(37,38)31-19(9-10-21(35)39-3)23(36)32(2)13-20(34)30-18(14-33)8-5-11-29-24(26)27/h4,6-7,12,14,18-19,31H,5,8-11,13,15H2,1-3H3,(H2,25,28)(H,30,34)(H4,26,27,29)
InChIKeyBROUAESAQKXHJH-UHFFFAOYSA-N
MW582.68 g/mol
LogP-2.04
Rot. Bonds17

About methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate

methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate (PubChem CID 10196750) has the molecular formula C24H38N8O7S and a molecular weight of 582.68 g/mol. Its IUPAC name is methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate
PubChem CID10196750
Molecular FormulaC24H38N8O7S
Molecular Weight582.68 g/mol
Exact Mass582.26
IUPAC Namemethyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate
SMILESC/N=C(\N)c1cccc(CS(=O)(=O)NC(CCC(=O)OC)C(=O)N(C)CC(=O)NC(C=O)CCCN=C(N)N)c1
InChIInChI=1S/C24H38N8O7S/c1-28-22(25)17-7-4-6-16(12-17)15-40(37,38)31-19(9-10-21(35)39-3)23(36)32(2)13-20(34)30-18(14-33)8-5-11-29-24(26)27/h4,6-7,12,14,18-19,31H,5,8-11,13,15H2,1-3H3,(H2,25,28)(H,30,34)(H4,26,27,29)
InChIKeyBROUAESAQKXHJH-UHFFFAOYSA-N
XLogP-2.04
TPSA241.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 5-2.04
H-Bond Donors ≤ 55
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'}

Analyze methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate with MolForge

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Related Compounds

methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate
CID 146816696
(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide
CID 91012140
(2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide
CID 101001340
(2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide
CID 130388717
4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid
CID 10289582
N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide
CID 54045299
2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide
CID 18172489
(2S)-2-(benzylsulfonylamino)-N-[2-[[(2S)-1-cyclohexyl-3,4-dioxo-4-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-methylpentanamide
CID 102238564
4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
CID 10196322
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 22943369
[(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate
CID 162212714
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate?
The IUPAC name of methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate (CID 10196750) is methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate is C/N=C(\N)c1cccc(CS(=O)(=O)NC(CCC(=O)OC)C(=O)N(C)CC(=O)NC(C=O)CCCN=C(N)N)c1.
What is the InChIKey of methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate?
The InChIKey is BROUAESAQKXHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N8O7S/c1-28-22(25)17-7-4-6-16(12-17)15-40(37,38)31-19(9-10-21(35)39-3)23(36)32(2)13-20(34)30-18(14-33)8-5-11-29-24(26)27/h4,6-7,12,14,18-19,31H,5,8-11,13,15H2,1-3H3,(H2,25,28)(H,30,34)(H4,26,27,29).
What are the key properties of methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate?
methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate has a molecular weight of 582.68 g/mol, XLogP of -2.04, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate is sourced from PubChem (CID 10196750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).