(2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid

C23H25N5O3S — CID 155557799

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccn2)s1)C(=O)O
InChIInChI=1S/C23H25N5O3S/c24-23(25)27-14-6-10-17(22(30)31)28-21(29)19-12-11-18(32-19)20(15-7-2-1-3-8-15)16-9-4-5-13-26-16/h1-5,7-9,11-13,17,20H,6,10,14H2,(H,28,29)(H,30,31)(H4,24,25,27)/t17-,20?/m0/s1
InChIKeyJMCWYUHSKMIRKD-DIMJTDRSSA-N
MW451.55 g/mol
LogP2.56
Rot. Bonds10

About (2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 155557799) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID155557799
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccn2)s1)C(=O)O
InChIInChI=1S/C23H25N5O3S/c24-23(25)27-14-6-10-17(22(30)31)28-21(29)19-12-11-18(32-19)20(15-7-2-1-3-8-15)16-9-4-5-13-26-16/h1-5,7-9,11-13,17,20H,6,10,14H2,(H,28,29)(H,30,31)(H4,24,25,27)/t17-,20?/m0/s1
InChIKeyJMCWYUHSKMIRKD-DIMJTDRSSA-N
XLogP2.56
TPSA143.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.56
H-Bond Donors ≤ 54
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'}

Analyze (2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]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-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid (CID 155557799) is (2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccn2)s1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is JMCWYUHSKMIRKD-DIMJTDRSSA-N. The full InChI is InChI=1S/C23H25N5O3S/c24-23(25)27-14-6-10-17(22(30)31)28-21(29)19-12-11-18(32-19)20(15-7-2-1-3-8-15)16-9-4-5-13-26-16/h1-5,7-9,11-13,17,20H,6,10,14H2,(H,28,29)(H,30,31)(H4,24,25,27)/t17-,20?/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 451.55 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 155557799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).