N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C40H50Br2N8O6 — CID 70201158

About N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 70201158) has the molecular formula C40H50Br2N8O6 and a molecular weight of 898.70 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 70201158
• Molecular Formula: C40H50Br2N8O6
• Molecular Weight: 898.70 g/mol
• Exact Mass: 896.22
• IUPAC Name: N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: COc1ccccc1N1CCN(C(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cc(Br)c(O)c(Br)c2)NC(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
• InChI: InChI=1S/C40H50Br2N8O6/c1-56-34-13-6-5-12-33(34)47-19-21-48(22-20-47)37(53)31(11-7-8-16-43)45-36(52)32(25-27-23-29(41)35(51)30(42)24-27)46-39(55)49-17-14-40(15-18-49)38(54)44-26-50(40)28-9-3-2-4-10-28/h2-6,9-10,12-13,23-24,31-32,51H,7-8,11,14-22,25-26,43H2,1H3,(H,44,54)(H,45,52)(H,46,55)/t31-,32+/m0/s1
• InChIKey: ZDFINERLVNLXGA-AJQTZOPKSA-N
• XLogP: 3.94
• TPSA: 172.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	898.70
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 70201158) is N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is COc1ccccc1N1CCN(C(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cc(Br)c(O)c(Br)c2)NC(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1.

What is the InChIKey of N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is ZDFINERLVNLXGA-AJQTZOPKSA-N. The full InChI is InChI=1S/C40H50Br2N8O6/c1-56-34-13-6-5-12-33(34)47-19-21-48(22-20-47)37(53)31(11-7-8-16-43)45-36(52)32(25-27-23-29(41)35(51)30(42)24-27)46-39(55)49-17-14-40(15-18-49)38(54)44-26-50(40)28-9-3-2-4-10-28/h2-6,9-10,12-13,23-24,31-32,51H,7-8,11,14-22,25-26,43H2,1H3,(H,44,54)(H,45,52)(H,46,55)/t31-,32+/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 898.70 g/mol, XLogP of 3.94, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 70201158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).