(2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide

C34H40Br2F3N7O4 — CID 57072937

About (2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide

(2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide (PubChem CID 57072937) has the molecular formula C34H40Br2F3N7O4 and a molecular weight of 827.54 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide
• PubChem CID: 57072937
• Molecular Formula: C34H40Br2F3N7O4
• Molecular Weight: 827.54 g/mol
• Exact Mass: 825.15
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)NCCc1cccc(C(F)(F)F)c1)C(=O)N1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C34H40Br2F3N7O4/c35-26-19-23(20-27(36)30(26)47)21-29(44-33(50)42-13-7-22-4-3-5-24(18-22)34(37,38)39)31(48)43-28(6-1-2-10-40)32(49)46-16-14-45(15-17-46)25-8-11-41-12-9-25/h3-5,8-9,11-12,18-20,28-29,47H,1-2,6-7,10,13-17,21,40H2,(H,43,48)(H2,42,44,50)/t28-,29-/m0/s1
• InChIKey: PSMXGVLWJAWQCF-VMPREFPWSA-N
• XLogP: 4.75
• TPSA: 152.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	827.54
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide (CID 57072937) is (2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide is NCCCC[C@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)NCCc1cccc(C(F)(F)F)c1)C(=O)N1CCN(c2ccncc2)CC1.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide?

The InChIKey is PSMXGVLWJAWQCF-VMPREFPWSA-N. The full InChI is InChI=1S/C34H40Br2F3N7O4/c35-26-19-23(20-27(36)30(26)47)21-29(44-33(50)42-13-7-22-4-3-5-24(18-22)34(37,38)39)31(48)43-28(6-1-2-10-40)32(49)46-16-14-45(15-17-46)25-8-11-41-12-9-25/h3-5,8-9,11-12,18-20,28-29,47H,1-2,6-7,10,13-17,21,40H2,(H,43,48)(H2,42,44,50)/t28-,29-/m0/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide?

(2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide has a molecular weight of 827.54 g/mol, XLogP of 4.75, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide is sourced from PubChem (CID 57072937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).