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

C33H46Br2N8O5 — CID 54310377

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

N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(methylcarbamoylamino)piperidine-1-carboxamide (PubChem CID 54310377) has the molecular formula C33H46Br2N8O5 and a molecular weight of 794.59 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(methylcarbamoylamino)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(methylcarbamoylamino)piperidine-1-carboxamide
• PubChem CID: 54310377
• Molecular Formula: C33H46Br2N8O5
• Molecular Weight: 794.59 g/mol
• Exact Mass: 792.20
• IUPAC Name: N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(methylcarbamoylamino)piperidine-1-carboxamide
• SMILES: CNC(=O)NC1CCN(C(=O)N[C@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@@H](CCCCN)C(=O)N2CCC(c3ccncc3)CC2)CC1
• InChI: InChI=1S/C33H46Br2N8O5/c1-37-32(47)39-24-9-16-43(17-10-24)33(48)41-28(20-21-18-25(34)29(44)26(35)19-21)30(45)40-27(4-2-3-11-36)31(46)42-14-7-23(8-15-42)22-5-12-38-13-6-22/h5-6,12-13,18-19,23-24,27-28,44H,2-4,7-11,14-17,20,36H2,1H3,(H,40,45)(H,41,48)(H2,37,39,47)/t27-,28+/m0/s1
• InChIKey: SKLMREYUHKFSQZ-WUFINQPMSA-N
• XLogP: 3.35
• TPSA: 182.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.59
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	6
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-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(methylcarbamoylamino)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(methylcarbamoylamino)piperidine-1-carboxamide (CID 54310377) is N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(methylcarbamoylamino)piperidine-1-carboxamide.

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

The canonical SMILES for N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(methylcarbamoylamino)piperidine-1-carboxamide is CNC(=O)NC1CCN(C(=O)N[C@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@@H](CCCCN)C(=O)N2CCC(c3ccncc3)CC2)CC1.

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

The InChIKey is SKLMREYUHKFSQZ-WUFINQPMSA-N. The full InChI is InChI=1S/C33H46Br2N8O5/c1-37-32(47)39-24-9-16-43(17-10-24)33(48)41-28(20-21-18-25(34)29(44)26(35)19-21)30(45)40-27(4-2-3-11-36)31(46)42-14-7-23(8-15-42)22-5-12-38-13-6-22/h5-6,12-13,18-19,23-24,27-28,44H,2-4,7-11,14-17,20,36H2,1H3,(H,40,45)(H,41,48)(H2,37,39,47)/t27-,28+/m0/s1.

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

N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(methylcarbamoylamino)piperidine-1-carboxamide has a molecular weight of 794.59 g/mol, XLogP of 3.35, 12 rotatable bonds, 6 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-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(methylcarbamoylamino)piperidine-1-carboxamide is sourced from PubChem (CID 54310377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).