3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide

C31H42BrN3O5 — CID 135075002

About 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide

3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide (PubChem CID 135075002) has the molecular formula C31H42BrN3O5 and a molecular weight of 616.60 g/mol. Its IUPAC name is 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide
• PubChem CID: 135075002
• Molecular Formula: C31H42BrN3O5
• Molecular Weight: 616.60 g/mol
• Exact Mass: 615.23
• IUPAC Name: 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide
• SMILES: C=CC(=O)N[C@@H](CC(C)C)C(=O)N(CC(C)C)C[C@@H](OC)[C@H](OC)c1ccccc1NC(=O)c1cccc(Br)c1
• InChI: InChI=1S/C31H42BrN3O5/c1-8-28(36)33-26(16-20(2)3)31(38)35(18-21(4)5)19-27(39-6)29(40-7)24-14-9-10-15-25(24)34-30(37)22-12-11-13-23(32)17-22/h8-15,17,20-21,26-27,29H,1,16,18-19H2,2-7H3,(H,33,36)(H,34,37)/t26-,27+,29+/m0/s1
• InChIKey: YENJZTTXTLRTTB-YIKNKFAXSA-N
• XLogP: 5.61
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide?

The IUPAC name of 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide (CID 135075002) is 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide.

What is the SMILES notation for 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide?

The canonical SMILES for 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide is C=CC(=O)N[C@@H](CC(C)C)C(=O)N(CC(C)C)C[C@@H](OC)[C@H](OC)c1ccccc1NC(=O)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide?

The InChIKey is YENJZTTXTLRTTB-YIKNKFAXSA-N. The full InChI is InChI=1S/C31H42BrN3O5/c1-8-28(36)33-26(16-20(2)3)31(38)35(18-21(4)5)19-27(39-6)29(40-7)24-14-9-10-15-25(24)34-30(37)22-12-11-13-23(32)17-22/h8-15,17,20-21,26-27,29H,1,16,18-19H2,2-7H3,(H,33,36)(H,34,37)/t26-,27+,29+/m0/s1.

What are the key properties of 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide?

3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide has a molecular weight of 616.60 g/mol, XLogP of 5.61, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide is sourced from PubChem (CID 135075002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).