3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one

C22H25BrN4O2 — CID 142643585

IUPAC3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one
SMILESCCCc1ccccc1C1=NC(N)(C(=O)[C@H](C)N)C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C22H25BrN4O2/c1-4-7-14-8-5-6-9-16(14)19-17-12-15(23)10-11-18(17)27(3)21(29)22(25,26-19)20(28)13(2)24/h5-6,8-13H,4,7,24-25H2,1-3H3/t13-,22?/m0/s1
InChIKeyZHRRQMQGFCWAEL-JHAYDQECSA-N
MW457.37 g/mol
LogP2.79
Rot. Bonds5

About 3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one

3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one (PubChem CID 142643585) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one
PubChem CID142643585
Molecular FormulaC22H25BrN4O2
Molecular Weight457.37 g/mol
Exact Mass456.12
IUPAC Name3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one
SMILESCCCc1ccccc1C1=NC(N)(C(=O)[C@H](C)N)C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C22H25BrN4O2/c1-4-7-14-8-5-6-9-16(14)19-17-12-15(23)10-11-18(17)27(3)21(29)22(25,26-19)20(28)13(2)24/h5-6,8-13H,4,7,24-25H2,1-3H3/t13-,22?/m0/s1
InChIKeyZHRRQMQGFCWAEL-JHAYDQECSA-N
XLogP2.79
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one (CID 142643585) is 3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one is CCCc1ccccc1C1=NC(N)(C(=O)[C@H](C)N)C(=O)N(C)c2ccc(Br)cc21.
What is the InChIKey of 3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one?
The InChIKey is ZHRRQMQGFCWAEL-JHAYDQECSA-N. The full InChI is InChI=1S/C22H25BrN4O2/c1-4-7-14-8-5-6-9-16(14)19-17-12-15(23)10-11-18(17)27(3)21(29)22(25,26-19)20(28)13(2)24/h5-6,8-13H,4,7,24-25H2,1-3H3/t13-,22?/m0/s1.
What are the key properties of 3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one?
3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one has a molecular weight of 457.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one is sourced from PubChem (CID 142643585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).