2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate

C53H46Cl2N6O10 — CID 161320754

About 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate

2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate (PubChem CID 161320754) has the molecular formula C53H46Cl2N6O10 and a molecular weight of 997.89 g/mol. Its IUPAC name is 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate.

Molecular Properties

• Compound Name: 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate
• PubChem CID: 161320754
• Molecular Formula: C53H46Cl2N6O10
• Molecular Weight: 997.89 g/mol
• Exact Mass: 996.27
• IUPAC Name: 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate
• SMILES: CC(=O)Nc1cc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)O.COC(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1NC(C)=O
• InChI: InChI=1S/C27H24ClN3O5.C26H22ClN3O5/c1-16(32)30-23-11-17(6-8-22(23)27(35)36-2)15-31-24(14-20-5-3-4-10-29-20)25(33)13-18-12-19(28)7-9-21(18)26(31)34;1-15(31)29-22-10-16(5-7-21(22)26(34)35)14-30-23(13-19-4-2-3-9-28-19)24(32)12-17-11-18(27)6-8-20(17)25(30)33/h3-12,24H,13-15H2,1-2H3,(H,30,32);2-11,23H,12-14H2,1H3,(H,29,31)(H,34,35)/t24-;23-/m11/s1
• InChIKey: VKCOSMXUNHVZGR-IQZYBRHYSA-N
• XLogP: 7.63
• TPSA: 222.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.89
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate?

The IUPAC name of 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate (CID 161320754) is 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate.

What is the SMILES notation for 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate?

The canonical SMILES for 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate is CC(=O)Nc1cc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)O.COC(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1NC(C)=O.

What is the InChIKey of 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate?

The InChIKey is VKCOSMXUNHVZGR-IQZYBRHYSA-N. The full InChI is InChI=1S/C27H24ClN3O5.C26H22ClN3O5/c1-16(32)30-23-11-17(6-8-22(23)27(35)36-2)15-31-24(14-20-5-3-4-10-29-20)25(33)13-18-12-19(28)7-9-21(18)26(31)34;1-15(31)29-22-10-16(5-7-21(22)26(34)35)14-30-23(13-19-4-2-3-9-28-19)24(32)12-17-11-18(27)6-8-20(17)25(30)33/h3-12,24H,13-15H2,1-2H3,(H,30,32);2-11,23H,12-14H2,1H3,(H,29,31)(H,34,35)/t24-;23-/m11/s1.

What are the key properties of 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate?

2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate has a molecular weight of 997.89 g/mol, XLogP of 7.63, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;methyl 2-acetamido-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate is sourced from PubChem (CID 161320754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).