(2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate

C20H33N5O6S — CID 52993898

IUPAC(2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate
SMILESCc1ccc(S(=O)(=O)NC2(C(=O)N[C@H](CCCN=C(N)N)C(=O)O)CCCCC2)cc1.O
InChIInChI=1S/C20H31N5O5S.H2O/c1-14-7-9-15(10-8-14)31(29,30)25-20(11-3-2-4-12-20)18(28)24-16(17(26)27)6-5-13-23-19(21)22;/h7-10,16,25H,2-6,11-13H2,1H3,(H,24,28)(H,26,27)(H4,21,22,23);1H2/t16-;/m1./s1
InChIKeySDQZVCDLYVTAJZ-PKLMIRHRSA-N
MW471.58 g/mol
LogP-0.23
Rot. Bonds10

About (2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate

(2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate (PubChem CID 52993898) has the molecular formula C20H33N5O6S and a molecular weight of 471.58 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate
PubChem CID52993898
Molecular FormulaC20H33N5O6S
Molecular Weight471.58 g/mol
Exact Mass471.22
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate
SMILESCc1ccc(S(=O)(=O)NC2(C(=O)N[C@H](CCCN=C(N)N)C(=O)O)CCCCC2)cc1.O
InChIInChI=1S/C20H31N5O5S.H2O/c1-14-7-9-15(10-8-14)31(29,30)25-20(11-3-2-4-12-20)18(28)24-16(17(26)27)6-5-13-23-19(21)22;/h7-10,16,25H,2-6,11-13H2,1H3,(H,24,28)(H,26,27)(H4,21,22,23);1H2/t16-;/m1./s1
InChIKeySDQZVCDLYVTAJZ-PKLMIRHRSA-N
XLogP-0.23
TPSA208.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(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
5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 18378030
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid
CID 3010413
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 142225285
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 75409804
methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate
CID 3702616
5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 2802357
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid
CID 141340289
4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 175344985
5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride
CID 23516240

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate (CID 52993898) is (2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate is Cc1ccc(S(=O)(=O)NC2(C(=O)N[C@H](CCCN=C(N)N)C(=O)O)CCCCC2)cc1.O.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate?
The InChIKey is SDQZVCDLYVTAJZ-PKLMIRHRSA-N. The full InChI is InChI=1S/C20H31N5O5S.H2O/c1-14-7-9-15(10-8-14)31(29,30)25-20(11-3-2-4-12-20)18(28)24-16(17(26)27)6-5-13-23-19(21)22;/h7-10,16,25H,2-6,11-13H2,1H3,(H,24,28)(H,26,27)(H4,21,22,23);1H2/t16-;/m1./s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate?
(2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate has a molecular weight of 471.58 g/mol, XLogP of -0.23, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate is sourced from PubChem (CID 52993898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).