3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide

C32H30Cl2N4O9 — CID 22954562

About 3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide

3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide (PubChem CID 22954562) has the molecular formula C32H30Cl2N4O9 and a molecular weight of 685.52 g/mol. Its IUPAC name is 3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
• PubChem CID: 22954562
• Molecular Formula: C32H30Cl2N4O9
• Molecular Weight: 685.52 g/mol
• Exact Mass: 684.14
• IUPAC Name: 3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
• SMILES: COCC(=O)N1C[C@H](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccccc21
• InChI: InChI=1S/C32H30Cl2N4O9/c1-45-17-27(40)37-14-23(36-30(43)19-11-20(33)29(42)21(34)12-19)31(44)38(25-10-6-5-9-24(25)37)15-26(39)35-22-13-28(41)47-32(22)46-16-18-7-3-2-4-8-18/h2-12,22-23,32,42H,13-17H2,1H3,(H,35,39)(H,36,43)/t22-,23-,32?/m0/s1
• InChIKey: JECNDWHJVXLNPF-IEBJFOEZSA-N
• XLogP: 2.80
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.52
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide?

The IUPAC name of 3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide (CID 22954562) is 3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide.

What is the SMILES notation for 3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide?

The canonical SMILES for 3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide is COCC(=O)N1C[C@H](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccccc21.

What is the InChIKey of 3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide?

The InChIKey is JECNDWHJVXLNPF-IEBJFOEZSA-N. The full InChI is InChI=1S/C32H30Cl2N4O9/c1-45-17-27(40)37-14-23(36-30(43)19-11-20(33)29(42)21(34)12-19)31(44)38(25-10-6-5-9-24(25)37)15-26(39)35-22-13-28(41)47-32(22)46-16-18-7-3-2-4-8-18/h2-12,22-23,32,42H,13-17H2,1H3,(H,35,39)(H,36,43)/t22-,23-,32?/m0/s1.

What are the key properties of 3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide?

3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide has a molecular weight of 685.52 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide is sourced from PubChem (CID 22954562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).