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

C24H26N4O3S — CID 143710061

IUPAC2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCCC(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)
InChIKeyXYFDAJRUBYOTRD-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.16
Rot. Bonds10

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

2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 143710061) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID143710061
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCCC(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)
InChIKeyXYFDAJRUBYOTRD-UHFFFAOYSA-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 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

Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
CID 155525092
(2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155535658
(2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622191
(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 174603013
2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 123280512
(2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 91827354
5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid
CID 174588393
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 143710061) is 2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCCC(NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O.
What is the InChIKey of 2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is XYFDAJRUBYOTRD-UHFFFAOYSA-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).
What are the key properties of 2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
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 2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 143710061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).