(2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid

C25H27N7O2 — CID 122392665

IUPAC(2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](Nc1nccc2[nH]c(C(c3ccccc3)c3ccccc3)nc12)C(=O)O
InChIInChI=1S/C25H27N7O2/c26-25(27)29-14-7-12-19(24(33)34)31-23-21-18(13-15-28-23)30-22(32-21)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13,15,19-20H,7,12,14H2,(H,28,31)(H,30,32)(H,33,34)(H4,26,27,29)/t19-/m0/s1
InChIKeyBLPSFEYRICSLKY-IBGZPJMESA-N
MW457.54 g/mol
LogP3.06
Rot. Bonds10

About (2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 122392665) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is (2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID122392665
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name(2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](Nc1nccc2[nH]c(C(c3ccccc3)c3ccccc3)nc12)C(=O)O
InChIInChI=1S/C25H27N7O2/c26-25(27)29-14-7-12-19(24(33)34)31-23-21-18(13-15-28-23)30-22(32-21)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13,15,19-20H,7,12,14H2,(H,28,31)(H,30,32)(H,33,34)(H4,26,27,29)/t19-/m0/s1
InChIKeyBLPSFEYRICSLKY-IBGZPJMESA-N
XLogP3.06
TPSA155.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.06
H-Bond Donors ≤ 55
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)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)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-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 122392665) is (2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](Nc1nccc2[nH]c(C(c3ccccc3)c3ccccc3)nc12)C(=O)O.
What is the InChIKey of (2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is BLPSFEYRICSLKY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N7O2/c26-25(27)29-14-7-12-19(24(33)34)31-23-21-18(13-15-28-23)30-22(32-21)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13,15,19-20H,7,12,14H2,(H,28,31)(H,30,32)(H,33,34)(H4,26,27,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 457.54 g/mol, XLogP of 3.06, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzhydryl-1H-imidazo[4,5-c]pyridin-4-yl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 122392665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).