N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide

C35H42Br2Cl2N8O4 — CID 70203295

About N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide

N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide (PubChem CID 70203295) has the molecular formula C35H42Br2Cl2N8O4 and a molecular weight of 869.49 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide
• PubChem CID: 70203295
• Molecular Formula: C35H42Br2Cl2N8O4
• Molecular Weight: 869.49 g/mol
• Exact Mass: 866.11
• IUPAC Name: N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C(=O)N1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C35H42Br2Cl2N8O4/c36-25-20-23(21-26(37)32(25)48)22-29(43-35(51)47-18-14-45(15-19-47)30-6-3-4-27(38)31(30)39)33(49)42-28(5-1-2-9-40)34(50)46-16-12-44(13-17-46)24-7-10-41-11-8-24/h3-4,6-8,10-11,20-21,28-29,48H,1-2,5,9,12-19,22,40H2,(H,42,49)(H,43,51)/t28-,29+/m0/s1
• InChIKey: NALKNMVJFAVYPU-URLMMPGGSA-N
• XLogP: 5.02
• TPSA: 147.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.49
LogP ≤ 5	5.02
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 N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide (CID 70203295) is N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide is NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C(=O)N1CCN(c2ccncc2)CC1.

What is the InChIKey of N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide?

The InChIKey is NALKNMVJFAVYPU-URLMMPGGSA-N. The full InChI is InChI=1S/C35H42Br2Cl2N8O4/c36-25-20-23(21-26(37)32(25)48)22-29(43-35(51)47-18-14-45(15-19-47)30-6-3-4-27(38)31(30)39)33(49)42-28(5-1-2-9-40)34(50)46-16-12-44(13-17-46)24-7-10-41-11-8-24/h3-4,6-8,10-11,20-21,28-29,48H,1-2,5,9,12-19,22,40H2,(H,42,49)(H,43,51)/t28-,29+/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide?

N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide has a molecular weight of 869.49 g/mol, XLogP of 5.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 70203295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).