4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide

C21H23BrCl2N6O5 — CID 156753625

About 4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide

4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide (PubChem CID 156753625) has the molecular formula C21H23BrCl2N6O5 and a molecular weight of 590.26 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide
• PubChem CID: 156753625
• Molecular Formula: C21H23BrCl2N6O5
• Molecular Weight: 590.26 g/mol
• Exact Mass: 588.03
• IUPAC Name: 4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide
• SMILES: COC(O)[C@H](CNC(=O)CNC(=O)c1cccc(N=C(N)N)c1)NC(=O)c1c(Cl)cc(Br)cc1Cl
• InChI: InChI=1S/C21H23BrCl2N6O5/c1-35-20(34)15(30-19(33)17-13(23)6-11(22)7-14(17)24)8-27-16(31)9-28-18(32)10-3-2-4-12(5-10)29-21(25)26/h2-7,15,20,34H,8-9H2,1H3,(H,27,31)(H,28,32)(H,30,33)(H4,25,26,29)/t15-,20?/m0/s1
• InChIKey: NLEPTHKNMQNLGP-OOJLDXBWSA-N
• XLogP: 1.27
• TPSA: 181.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.26
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide?

The IUPAC name of 4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide (CID 156753625) is 4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide.

What is the SMILES notation for 4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide?

The canonical SMILES for 4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide is COC(O)[C@H](CNC(=O)CNC(=O)c1cccc(N=C(N)N)c1)NC(=O)c1c(Cl)cc(Br)cc1Cl.

What is the InChIKey of 4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide?

The InChIKey is NLEPTHKNMQNLGP-OOJLDXBWSA-N. The full InChI is InChI=1S/C21H23BrCl2N6O5/c1-35-20(34)15(30-19(33)17-13(23)6-11(22)7-14(17)24)8-27-16(31)9-28-18(32)10-3-2-4-12(5-10)29-21(25)26/h2-7,15,20,34H,8-9H2,1H3,(H,27,31)(H,28,32)(H,30,33)(H4,25,26,29)/t15-,20?/m0/s1.

What are the key properties of 4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide?

4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide has a molecular weight of 590.26 g/mol, XLogP of 1.27, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide is sourced from PubChem (CID 156753625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).