(2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide

C25H28Cl2N4O4 — CID 142643614

About (2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide

(2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide (PubChem CID 142643614) has the molecular formula C25H28Cl2N4O4 and a molecular weight of 519.43 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide
• PubChem CID: 142643614
• Molecular Formula: C25H28Cl2N4O4
• Molecular Weight: 519.43 g/mol
• Exact Mass: 518.15
• IUPAC Name: (2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide
• SMILES: CC(C)C[C@H](O)C(=O)N[C@@H](C)C(=O)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
• InChI: InChI=1S/C25H28Cl2N4O4/c1-13(2)11-20(32)24(34)28-14(3)23(33)30-22-25(35)31(4)19-10-9-15(26)12-17(19)21(29-22)16-7-5-6-8-18(16)27/h5-10,12-14,20,22,32H,11H2,1-4H3,(H,28,34)(H,30,33)/t14-,20-,22?/m0/s1
• InChIKey: MVBDSWGXRVVLEP-HDCKCIJKSA-N
• XLogP: 3.16
• TPSA: 111.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide (CID 142643614) is (2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide is CC(C)C[C@H](O)C(=O)N[C@@H](C)C(=O)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide?

The InChIKey is MVBDSWGXRVVLEP-HDCKCIJKSA-N. The full InChI is InChI=1S/C25H28Cl2N4O4/c1-13(2)11-20(32)24(34)28-14(3)23(33)30-22-25(35)31(4)19-10-9-15(26)12-17(19)21(29-22)16-7-5-6-8-18(16)27/h5-10,12-14,20,22,32H,11H2,1-4H3,(H,28,34)(H,30,33)/t14-,20-,22?/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide?

(2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide has a molecular weight of 519.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide is sourced from PubChem (CID 142643614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).