benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate

C32H38Br2N6O5 — CID 57027322

About benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate

benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate (PubChem CID 57027322) has the molecular formula C32H38Br2N6O5 and a molecular weight of 746.50 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
• PubChem CID: 57027322
• Molecular Formula: C32H38Br2N6O5
• Molecular Weight: 746.50 g/mol
• Exact Mass: 744.13
• IUPAC Name: benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
• SMILES: N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C32H38Br2N6O5/c33-25-18-23(19-26(34)29(25)41)20-27(35)30(42)38-28(8-4-5-11-37-32(44)45-21-22-6-2-1-3-7-22)31(43)40-16-14-39(15-17-40)24-9-12-36-13-10-24/h1-3,6-7,9-10,12-13,18-19,27-28,41H,4-5,8,11,14-17,20-21,35H2,(H,37,44)(H,38,42)/t27-,28-/m0/s1
• InChIKey: KPZHEHPOXPKFRP-NSOVKSMOSA-N
• XLogP: 4.11
• TPSA: 150.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.50
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate (CID 57027322) is benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate is N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccncc2)CC1.

What is the InChIKey of benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate?

The InChIKey is KPZHEHPOXPKFRP-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H38Br2N6O5/c33-25-18-23(19-26(34)29(25)41)20-27(35)30(42)38-28(8-4-5-11-37-32(44)45-21-22-6-2-1-3-7-22)31(43)40-16-14-39(15-17-40)24-9-12-36-13-10-24/h1-3,6-7,9-10,12-13,18-19,27-28,41H,4-5,8,11,14-17,20-21,35H2,(H,37,44)(H,38,42)/t27-,28-/m0/s1.

What are the key properties of benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate?

benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate has a molecular weight of 746.50 g/mol, XLogP of 4.11, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate is sourced from PubChem (CID 57027322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).