N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium

C27H26N5O2S+ — CID 22105496

IUPACN-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium
SMILESCN(C(=O)C(N)CS)C1N=C(c2ccccc2)c2ccccc2N(C[N+]#Cc2ccccc2)C1=O
InChIInChI=1S/C27H25N5O2S/c1-31(26(33)22(28)17-35)25-27(34)32(18-29-16-19-10-4-2-5-11-19)23-15-9-8-14-21(23)24(30-25)20-12-6-3-7-13-20/h2-15,22,25H,17-18,28H2,1H3/p+1
InChIKeyOWRORIIPZJBFJV-UHFFFAOYSA-O
MW484.61 g/mol
LogP3.25
Rot. Bonds5

About N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium

N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium (PubChem CID 22105496) has the molecular formula C27H26N5O2S+ and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium.

Molecular Properties

Compound NameN-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium
PubChem CID22105496
Molecular FormulaC27H26N5O2S+
Molecular Weight484.61 g/mol
Exact Mass484.18
IUPAC NameN-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium
SMILESCN(C(=O)C(N)CS)C1N=C(c2ccccc2)c2ccccc2N(C[N+]#Cc2ccccc2)C1=O
InChIInChI=1S/C27H25N5O2S/c1-31(26(33)22(28)17-35)25-27(34)32(18-29-16-19-10-4-2-5-11-19)23-15-9-8-14-21(23)24(30-25)20-12-6-3-7-13-20/h2-15,22,25H,17-18,28H2,1H3/p+1
InChIKeyOWRORIIPZJBFJV-UHFFFAOYSA-O
XLogP3.25
TPSA83.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium?
The IUPAC name of N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium (CID 22105496) is N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium.
What is the SMILES notation for N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium?
The canonical SMILES for N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium is CN(C(=O)C(N)CS)C1N=C(c2ccccc2)c2ccccc2N(C[N+]#Cc2ccccc2)C1=O.
What is the InChIKey of N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium?
The InChIKey is OWRORIIPZJBFJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25N5O2S/c1-31(26(33)22(28)17-35)25-27(34)32(18-29-16-19-10-4-2-5-11-19)23-15-9-8-14-21(23)24(30-25)20-12-6-3-7-13-20/h2-15,22,25H,17-18,28H2,1H3/p+1.
What are the key properties of N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium?
N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium has a molecular weight of 484.61 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]benzonitrilium is sourced from PubChem (CID 22105496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).