(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

C21H25N7O5S2 — CID 59159554

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCn1cc(-c2cccc(S(=O)(=O)Nc3ccsc3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)cn1
InChIInChI=1S/C21H25N7O5S2/c1-28-12-14(11-25-28)13-4-2-5-15(10-13)35(32,33)27-16-7-9-34-18(16)19(29)26-17(20(30)31)6-3-8-24-21(22)23/h2,4-5,7,9-12,17,27H,3,6,8H2,1H3,(H,26,29)(H,30,31)(H4,22,23,24)/t17-/m0/s1
InChIKeyAUNFCAWJKVMDCB-KRWDZBQOSA-N
MW519.61 g/mol
LogP1.19
Rot. Bonds11

About (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 59159554) has the molecular formula C21H25N7O5S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID59159554
Molecular FormulaC21H25N7O5S2
Molecular Weight519.61 g/mol
Exact Mass519.14
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCn1cc(-c2cccc(S(=O)(=O)Nc3ccsc3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)cn1
InChIInChI=1S/C21H25N7O5S2/c1-28-12-14(11-25-28)13-4-2-5-15(10-13)35(32,33)27-16-7-9-34-18(16)19(29)26-17(20(30)31)6-3-8-24-21(22)23/h2,4-5,7,9-12,17,27H,3,6,8H2,1H3,(H,26,29)(H,30,31)(H4,22,23,24)/t17-/m0/s1
InChIKeyAUNFCAWJKVMDCB-KRWDZBQOSA-N
XLogP1.19
TPSA194.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 59159554) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is Cn1cc(-c2cccc(S(=O)(=O)Nc3ccsc3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)cn1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is AUNFCAWJKVMDCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N7O5S2/c1-28-12-14(11-25-28)13-4-2-5-15(10-13)35(32,33)27-16-7-9-34-18(16)19(29)26-17(20(30)31)6-3-8-24-21(22)23/h2,4-5,7,9-12,17,27H,3,6,8H2,1H3,(H,26,29)(H,30,31)(H4,22,23,24)/t17-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 519.61 g/mol, XLogP of 1.19, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 59159554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).