(3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C24H26N6O4 — CID 59756251

IUPAC(3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCOc1cc(-n2cccn2)ccc1C(=O)N1C[C@@H](C)N(C(=O)NCC(N)=O)Cc2ccccc21
InChIInChI=1S/C24H26N6O4/c1-16-14-29(20-7-4-3-6-17(20)15-28(16)24(33)26-13-22(25)31)23(32)19-9-8-18(12-21(19)34-2)30-11-5-10-27-30/h3-12,16H,13-15H2,1-2H3,(H2,25,31)(H,26,33)/t16-/m1/s1
InChIKeyDHFKOJDUTOKVEX-MRXNPFEDSA-N
MW462.51 g/mol
LogP1.93
Rot. Bonds5

About (3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 59756251) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is (3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID59756251
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name(3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCOc1cc(-n2cccn2)ccc1C(=O)N1C[C@@H](C)N(C(=O)NCC(N)=O)Cc2ccccc21
InChIInChI=1S/C24H26N6O4/c1-16-14-29(20-7-4-3-6-17(20)15-28(16)24(33)26-13-22(25)31)23(32)19-9-8-18(12-21(19)34-2)30-11-5-10-27-30/h3-12,16H,13-15H2,1-2H3,(H2,25,31)(H,26,33)/t16-/m1/s1
InChIKeyDHFKOJDUTOKVEX-MRXNPFEDSA-N
XLogP1.93
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 59756251) is (3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is COc1cc(-n2cccn2)ccc1C(=O)N1C[C@@H](C)N(C(=O)NCC(N)=O)Cc2ccccc21.
What is the InChIKey of (3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is DHFKOJDUTOKVEX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-16-14-29(20-7-4-3-6-17(20)15-28(16)24(33)26-13-22(25)31)23(32)19-9-8-18(12-21(19)34-2)30-11-5-10-27-30/h3-12,16H,13-15H2,1-2H3,(H2,25,31)(H,26,33)/t16-/m1/s1.
What are the key properties of (3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-amino-2-oxoethyl)-1-(2-methoxy-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 59756251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).