N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide

C43H68N8O6S — CID 118283890

About N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide

N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide (PubChem CID 118283890) has the molecular formula C43H68N8O6S and a molecular weight of 825.13 g/mol. Its IUPAC name is N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 118283890
• Molecular Formula: C43H68N8O6S
• Molecular Weight: 825.13 g/mol
• Exact Mass: 824.50
• IUPAC Name: N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide
• SMILES: C=C(O)[C@@H](C)C[C@H](Cc1ccc(OCCCCN=[N+]=[N-])cc1)NC(=O)c1csc([C@H](O)C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)n1
• InChI: InChI=1S/C43H68N8O6S/c1-9-21-51(43(56)39(29(5)10-2)48-41(55)36-15-11-13-22-50(36)8)37(28(3)4)26-38(53)42-47-35(27-58-42)40(54)46-33(24-30(6)31(7)52)25-32-16-18-34(19-17-32)57-23-14-12-20-45-49-44/h16-19,27-30,33,36-39,52-53H,7,9-15,20-26H2,1-6,8H3,(H,46,54)(H,48,55)/t29-,30-,33+,36+,37+,38+,39-/m0/s1
• InChIKey: IGYLRJXAGYVLDX-NZXGFSHISA-N
• XLogP: 7.75
• TPSA: 193.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.13
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide (CID 118283890) is N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide is C=C(O)[C@@H](C)C[C@H](Cc1ccc(OCCCCN=[N+]=[N-])cc1)NC(=O)c1csc([C@H](O)C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)n1.

What is the InChIKey of N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide?

The InChIKey is IGYLRJXAGYVLDX-NZXGFSHISA-N. The full InChI is InChI=1S/C43H68N8O6S/c1-9-21-51(43(56)39(29(5)10-2)48-41(55)36-15-11-13-22-50(36)8)37(28(3)4)26-38(53)42-47-35(27-58-42)40(54)46-33(24-30(6)31(7)52)25-32-16-18-34(19-17-32)57-23-14-12-20-45-49-44/h16-19,27-30,33,36-39,52-53H,7,9-15,20-26H2,1-6,8H3,(H,46,54)(H,48,55)/t29-,30-,33+,36+,37+,38+,39-/m0/s1.

What are the key properties of N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide?

N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 825.13 g/mol, XLogP of 7.75, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4S)-1-[4-(4-azidobutoxy)phenyl]-5-hydroxy-4-methylhex-5-en-2-yl]-2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118283890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).