methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate

C19H31N5O5S — CID 3702616

IUPACmethyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C19H31N5O5S/c1-12(2)16(18(26)29-4)23-17(25)15(6-5-11-22-19(20)21)24-30(27,28)14-9-7-13(3)8-10-14/h7-10,12,15-16,24H,5-6,11H2,1-4H3,(H,23,25)(H4,20,21,22)
InChIKeyIMIDYOIXFVGFJC-UHFFFAOYSA-N
MW441.55 g/mol
LogP0.01
Rot. Bonds11

About methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate

methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate (PubChem CID 3702616) has the molecular formula C19H31N5O5S and a molecular weight of 441.55 g/mol. Its IUPAC name is methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate
PubChem CID3702616
Molecular FormulaC19H31N5O5S
Molecular Weight441.55 g/mol
Exact Mass441.20
IUPAC Namemethyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C19H31N5O5S/c1-12(2)16(18(26)29-4)23-17(25)15(6-5-11-22-19(20)21)24-30(27,28)14-9-7-13(3)8-10-14/h7-10,12,15-16,24H,5-6,11H2,1-4H3,(H,23,25)(H4,20,21,22)
InChIKeyIMIDYOIXFVGFJC-UHFFFAOYSA-N
XLogP0.01
TPSA165.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 142225285
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate
CID 131665058
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid
CID 124527713
4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 117068293
5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride
CID 23516240
methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate
CID 42648992
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
(2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide
CID 10173993
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-chlorophenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanamide
CID 142225262
(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-fluorophenyl)sulfonylamino]pentanamide
CID 10277363
(2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid
CID 131716234

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate (CID 3702616) is methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate?
The InChIKey is IMIDYOIXFVGFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O5S/c1-12(2)16(18(26)29-4)23-17(25)15(6-5-11-22-19(20)21)24-30(27,28)14-9-7-13(3)8-10-14/h7-10,12,15-16,24H,5-6,11H2,1-4H3,(H,23,25)(H4,20,21,22).
What are the key properties of methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate?
methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate has a molecular weight of 441.55 g/mol, XLogP of 0.01, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 3702616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).