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

C23H27N7O6S2 — CID 59159556

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCn1ccc(CC(=O)c2cccc(S(=O)(=O)Nc3ccsc3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)n1
InChIInChI=1S/C23H27N7O6S2/c1-30-10-7-15(28-30)13-19(31)14-4-2-5-16(12-14)38(35,36)29-17-8-11-37-20(17)21(32)27-18(22(33)34)6-3-9-26-23(24)25/h2,4-5,7-8,10-12,18,29H,3,6,9,13H2,1H3,(H,27,32)(H,33,34)(H4,24,25,26)/t18-/m0/s1
InChIKeyCBSAMTQCNLKXEE-SFHVURJKSA-N
MW561.65 g/mol
LogP0.94
Rot. Bonds13

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

(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 59159556) has the molecular formula C23H27N7O6S2 and a molecular weight of 561.65 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID59159556
Molecular FormulaC23H27N7O6S2
Molecular Weight561.65 g/mol
Exact Mass561.15
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCn1ccc(CC(=O)c2cccc(S(=O)(=O)Nc3ccsc3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)n1
InChIInChI=1S/C23H27N7O6S2/c1-30-10-7-15(28-30)13-19(31)14-4-2-5-16(12-14)38(35,36)29-17-8-11-37-20(17)21(32)27-18(22(33)34)6-3-9-26-23(24)25/h2,4-5,7-8,10-12,18,29H,3,6,9,13H2,1H3,(H,27,32)(H,33,34)(H4,24,25,26)/t18-/m0/s1
InChIKeyCBSAMTQCNLKXEE-SFHVURJKSA-N
XLogP0.94
TPSA211.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 59159556) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is Cn1ccc(CC(=O)c2cccc(S(=O)(=O)Nc3ccsc3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)n1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is CBSAMTQCNLKXEE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N7O6S2/c1-30-10-7-15(28-30)13-19(31)14-4-2-5-16(12-14)38(35,36)29-17-8-11-37-20(17)21(32)27-18(22(33)34)6-3-9-26-23(24)25/h2,4-5,7-8,10-12,18,29H,3,6,9,13H2,1H3,(H,27,32)(H,33,34)(H4,24,25,26)/t18-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 561.65 g/mol, XLogP of 0.94, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[2-(1-methylpyrazol-3-yl)acetyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 59159556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).