(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

C24H26N4O3S — CID 25156014

IUPAC(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O
InChIInChI=1S/C24H26N4O3S/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13-14,18,21H,7,12,15H2,(H,28,29)(H,30,31)(H4,25,26,27)/t18-/m0/s1
InChIKeyXYFDAJRUBYOTRD-SFHVURJKSA-N
MW450.56 g/mol
LogP3.16
Rot. Bonds10

About (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 25156014) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID25156014
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O
InChIInChI=1S/C24H26N4O3S/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13-14,18,21H,7,12,15H2,(H,28,29)(H,30,31)(H4,25,26,27)/t18-/m0/s1
InChIKeyXYFDAJRUBYOTRD-SFHVURJKSA-N
XLogP3.16
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)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)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 25156014) is (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is XYFDAJRUBYOTRD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N4O3S/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13-14,18,21H,7,12,15H2,(H,28,29)(H,30,31)(H4,25,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 450.56 g/mol, XLogP of 3.16, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 25156014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).