(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate

C16H29N5O7S — CID 131665058

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1.O.O
InChIInChI=1S/C16H25N5O5S.2H2O/c1-10-5-7-12(8-6-10)27(25,26)21-11(2)14(22)20-13(15(23)24)4-3-9-19-16(17)18;;/h5-8,11,13,21H,3-4,9H2,1-2H3,(H,20,22)(H,23,24)(H4,17,18,19);2*1H2/t11-,13-;;/m0../s1
InChIKeyZJIMNIFCMSDELP-JBUFHSOLSA-N
MW435.50 g/mol
LogP-2.36
Rot. Bonds10

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate (PubChem CID 131665058) has the molecular formula C16H29N5O7S and a molecular weight of 435.50 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate
PubChem CID131665058
Molecular FormulaC16H29N5O7S
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1.O.O
InChIInChI=1S/C16H25N5O5S.2H2O/c1-10-5-7-12(8-6-10)27(25,26)21-11(2)14(22)20-13(15(23)24)4-3-9-19-16(17)18;;/h5-8,11,13,21H,3-4,9H2,1-2H3,(H,20,22)(H,23,24)(H4,17,18,19);2*1H2/t11-,13-;;/m0../s1
InChIKeyZJIMNIFCMSDELP-JBUFHSOLSA-N
XLogP-2.36
TPSA239.97 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 5-2.36
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

(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid
CID 124527713
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 142225285
methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate
CID 3702616
(2R)-5-(diaminomethylideneamino)-2-[[1-[(4-methylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]pentanoic acid;hydrate
CID 52993898
5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate
CID 44661856
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid
CID 3010413
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 4556905
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride
CID 23516240
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
2-[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18237739

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate (CID 131665058) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1.O.O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate?
The InChIKey is ZJIMNIFCMSDELP-JBUFHSOLSA-N. The full InChI is InChI=1S/C16H25N5O5S.2H2O/c1-10-5-7-12(8-6-10)27(25,26)21-11(2)14(22)20-13(15(23)24)4-3-9-19-16(17)18;;/h5-8,11,13,21H,3-4,9H2,1-2H3,(H,20,22)(H,23,24)(H4,17,18,19);2*1H2/t11-,13-;;/m0../s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate?
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate has a molecular weight of 435.50 g/mol, XLogP of -2.36, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate is sourced from PubChem (CID 131665058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).