(3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C26H33ClN4O6 — CID 59756287

About (3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 59756287) has the molecular formula C26H33ClN4O6 and a molecular weight of 533.03 g/mol. Its IUPAC name is (3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• PubChem CID: 59756287
• Molecular Formula: C26H33ClN4O6
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.21
• IUPAC Name: (3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• SMILES: CCN(CCO)C(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCCO)cc2Cl)C[C@H]1C
• InChI: InChI=1S/C26H33ClN4O6/c1-3-29(10-11-32)24(34)15-28-26(36)30-17-19-6-4-5-7-23(19)31(16-18(30)2)25(35)21-9-8-20(14-22(21)27)37-13-12-33/h4-9,14,18,32-33H,3,10-13,15-17H2,1-2H3,(H,28,36)/t18-/m1/s1
• InChIKey: YMLAJNWGDCQQLM-GOSISDBHSA-N
• XLogP: 2.11
• TPSA: 122.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The IUPAC name of (3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 59756287) is (3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

What is the SMILES notation for (3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The canonical SMILES for (3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is CCN(CCO)C(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCCO)cc2Cl)C[C@H]1C.

What is the InChIKey of (3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The InChIKey is YMLAJNWGDCQQLM-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33ClN4O6/c1-3-29(10-11-32)24(34)15-28-26(36)30-17-19-6-4-5-7-23(19)31(16-18(30)2)25(35)21-9-8-20(14-22(21)27)37-13-12-33/h4-9,14,18,32-33H,3,10-13,15-17H2,1-2H3,(H,28,36)/t18-/m1/s1.

What are the key properties of (3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

(3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 533.03 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 59756287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).