ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate

C24H26ClN7O4 — CID 59756174

About ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate

ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate (PubChem CID 59756174) has the molecular formula C24H26ClN7O4 and a molecular weight of 511.97 g/mol. Its IUPAC name is ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
• PubChem CID: 59756174
• Molecular Formula: C24H26ClN7O4
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.17
• IUPAC Name: ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(-c3nnnn3C)cc2Cl)C[C@H]1C
• InChI: InChI=1S/C24H26ClN7O4/c1-4-36-21(33)12-26-24(35)31-14-17-7-5-6-8-20(17)32(13-15(31)2)23(34)18-10-9-16(11-19(18)25)22-27-28-29-30(22)3/h5-11,15H,4,12-14H2,1-3H3,(H,26,35)/t15-/m1/s1
• InChIKey: UUJOPRYBJRPXSE-OAHLLOKOSA-N
• XLogP: 2.65
• TPSA: 122.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?

The IUPAC name of ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate (CID 59756174) is ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?

The canonical SMILES for ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(-c3nnnn3C)cc2Cl)C[C@H]1C.

What is the InChIKey of ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?

The InChIKey is UUJOPRYBJRPXSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26ClN7O4/c1-4-36-21(33)12-26-24(35)31-14-17-7-5-6-8-20(17)32(13-15(31)2)23(34)18-10-9-16(11-19(18)25)22-27-28-29-30(22)3/h5-11,15H,4,12-14H2,1-3H3,(H,26,35)/t15-/m1/s1.

What are the key properties of ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?

ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate has a molecular weight of 511.97 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is sourced from PubChem (CID 59756174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).