(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-hydroxyphenyl)ethylcarbamoylamino]propanamide

C33H41Br2N7O5 — CID 57115672

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-hydroxyphenyl)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-hydroxyphenyl)ethylcarbamoylamino]propanamide (PubChem CID 57115672) has the molecular formula C33H41Br2N7O5 and a molecular weight of 775.54 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-hydroxyphenyl)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-hydroxyphenyl)ethylcarbamoylamino]propanamide
• PubChem CID: 57115672
• Molecular Formula: C33H41Br2N7O5
• Molecular Weight: 775.54 g/mol
• Exact Mass: 773.15
• 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-hydroxyphenyl)ethylcarbamoylamino]propanamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)NCCc1cccc(O)c1)C(=O)N1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C33H41Br2N7O5/c34-26-19-23(20-27(35)30(26)44)21-29(40-33(47)38-13-7-22-4-3-5-25(43)18-22)31(45)39-28(6-1-2-10-36)32(46)42-16-14-41(15-17-42)24-8-11-37-12-9-24/h3-5,8-9,11-12,18-20,28-29,43-44H,1-2,6-7,10,13-17,21,36H2,(H,39,45)(H2,38,40,47)/t28-,29-/m0/s1
• InChIKey: KSTCXOQDANXBMT-VMPREFPWSA-N
• XLogP: 3.43
• TPSA: 173.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	6
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 (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-hydroxyphenyl)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-hydroxyphenyl)ethylcarbamoylamino]propanamide (CID 57115672) 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-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)ethylcarbamoylamino]propanamide is NCCCC[C@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)NCCc1cccc(O)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-hydroxyphenyl)ethylcarbamoylamino]propanamide?

The InChIKey is KSTCXOQDANXBMT-VMPREFPWSA-N. The full InChI is InChI=1S/C33H41Br2N7O5/c34-26-19-23(20-27(35)30(26)44)21-29(40-33(47)38-13-7-22-4-3-5-25(43)18-22)31(45)39-28(6-1-2-10-36)32(46)42-16-14-41(15-17-42)24-8-11-37-12-9-24/h3-5,8-9,11-12,18-20,28-29,43-44H,1-2,6-7,10,13-17,21,36H2,(H,39,45)(H2,38,40,47)/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-hydroxyphenyl)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-hydroxyphenyl)ethylcarbamoylamino]propanamide has a molecular weight of 775.54 g/mol, XLogP of 3.43, 14 rotatable bonds, 6 hydrogen bond donors, and 8 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-hydroxyphenyl)ethylcarbamoylamino]propanamide is sourced from PubChem (CID 57115672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).