N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide

C35H44Br2N6O3 — CID 11657943

About N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide

N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide (PubChem CID 11657943) has the molecular formula C35H44Br2N6O3 and a molecular weight of 756.58 g/mol. Its IUPAC name is N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide
• PubChem CID: 11657943
• Molecular Formula: C35H44Br2N6O3
• Molecular Weight: 756.58 g/mol
• Exact Mass: 754.18
• IUPAC Name: N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(N)c(Br)c1)NC(=O)CCCc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C35H44Br2N6O3/c36-28-22-26(23-29(37)33(28)39)24-31(40-32(44)16-9-12-25-10-3-1-4-11-25)34(45)41-30(15-7-8-17-38)35(46)43-20-18-42(19-21-43)27-13-5-2-6-14-27/h1-6,10-11,13-14,22-23,30-31H,7-9,12,15-21,24,38-39H2,(H,40,44)(H,41,45)/t30-,31+/m0/s1
• InChIKey: RDDDYNLVALUVJX-IOWSJCHKSA-N
• XLogP: 4.81
• TPSA: 133.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.58
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide?

The IUPAC name of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide (CID 11657943) is N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide.

What is the SMILES notation for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide?

The canonical SMILES for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide is NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(N)c(Br)c1)NC(=O)CCCc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide?

The InChIKey is RDDDYNLVALUVJX-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H44Br2N6O3/c36-28-22-26(23-29(37)33(28)39)24-31(40-32(44)16-9-12-25-10-3-1-4-11-25)34(45)41-30(15-7-8-17-38)35(46)43-20-18-42(19-21-43)27-13-5-2-6-14-27/h1-6,10-11,13-14,22-23,30-31H,7-9,12,15-21,24,38-39H2,(H,40,44)(H,41,45)/t30-,31+/m0/s1.

What are the key properties of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide?

N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide has a molecular weight of 756.58 g/mol, XLogP of 4.81, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 11657943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).