(2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

C16H23N7O5S2 — CID 134146935

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCc1nc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c(C)[nH]1
InChIInChI=1S/C16H23N7O5S2/c1-8-14(21-9(2)20-8)30(27,28)23-10-5-7-29-12(10)13(24)22-11(15(25)26)4-3-6-19-16(17)18/h5,7,11,23H,3-4,6H2,1-2H3,(H,20,21)(H,22,24)(H,25,26)(H4,17,18,19)/t11-/m0/s1
InChIKeyHZNCOWSZUCBNKD-NSHDSACASA-N
MW457.54 g/mol
LogP0.13
Rot. Bonds10

About (2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 134146935) has the molecular formula C16H23N7O5S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID134146935
Molecular FormulaC16H23N7O5S2
Molecular Weight457.54 g/mol
Exact Mass457.12
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCc1nc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c(C)[nH]1
InChIInChI=1S/C16H23N7O5S2/c1-8-14(21-9(2)20-8)30(27,28)23-10-5-7-29-12(10)13(24)22-11(15(25)26)4-3-6-19-16(17)18/h5,7,11,23H,3-4,6H2,1-2H3,(H,20,21)(H,22,24)(H,25,26)(H4,17,18,19)/t11-/m0/s1
InChIKeyHZNCOWSZUCBNKD-NSHDSACASA-N
XLogP0.13
TPSA205.65 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 50.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 134146935) is (2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is Cc1nc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c(C)[nH]1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is HZNCOWSZUCBNKD-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N7O5S2/c1-8-14(21-9(2)20-8)30(27,28)23-10-5-7-29-12(10)13(24)22-11(15(25)26)4-3-6-19-16(17)18/h5,7,11,23H,3-4,6H2,1-2H3,(H,20,21)(H,22,24)(H,25,26)(H4,17,18,19)/t11-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 457.54 g/mol, XLogP of 0.13, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 134146935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).