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-(1H-indol-3-yl)butanamide

C36H43Br2N7O4 — CID 68854198

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-(1H-indol-3-yl)butanamide

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-(1H-indol-3-yl)butanamide (PubChem CID 68854198) has the molecular formula C36H43Br2N7O4 and a molecular weight of 797.59 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-(1H-indol-3-yl)butanamide.

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-(1H-indol-3-yl)butanamide
• PubChem CID: 68854198
• Molecular Formula: C36H43Br2N7O4
• Molecular Weight: 797.59 g/mol
• Exact Mass: 795.17
• 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-(1H-indol-3-yl)butanamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)CCCc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C36H43Br2N7O4/c37-28-20-24(21-29(38)34(28)47)22-32(42-33(46)10-5-6-25-23-41-30-8-2-1-7-27(25)30)35(48)43-31(9-3-4-13-39)36(49)45-18-16-44(17-19-45)26-11-14-40-15-12-26/h1-2,7-8,11-12,14-15,20-21,23,31-32,41,47H,3-6,9-10,13,16-19,22,39H2,(H,42,46)(H,43,48)/t31-,32+/m0/s1
• InChIKey: XOTYSPHXCKRVCV-AJQTZOPKSA-N
• XLogP: 4.81
• TPSA: 156.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.59
LogP ≤ 5	4.81
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 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-(1H-indol-3-yl)butanamide?

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-(1H-indol-3-yl)butanamide (CID 68854198) 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-(1H-indol-3-yl)butanamide.

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-(1H-indol-3-yl)butanamide?

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-(1H-indol-3-yl)butanamide is NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)CCCc1c[nH]c2ccccc12)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-(1H-indol-3-yl)butanamide?

The InChIKey is XOTYSPHXCKRVCV-AJQTZOPKSA-N. The full InChI is InChI=1S/C36H43Br2N7O4/c37-28-20-24(21-29(38)34(28)47)22-32(42-33(46)10-5-6-25-23-41-30-8-2-1-7-27(25)30)35(48)43-31(9-3-4-13-39)36(49)45-18-16-44(17-19-45)26-11-14-40-15-12-26/h1-2,7-8,11-12,14-15,20-21,23,31-32,41,47H,3-6,9-10,13,16-19,22,39H2,(H,42,46)(H,43,48)/t31-,32+/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-(1H-indol-3-yl)butanamide?

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-(1H-indol-3-yl)butanamide has a molecular weight of 797.59 g/mol, XLogP of 4.81, 15 rotatable bonds, 5 hydrogen bond donors, and 7 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-(1H-indol-3-yl)butanamide is sourced from PubChem (CID 68854198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).