[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate

C65H106FN7O14S3 — CID 90147007

About [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate (PubChem CID 90147007) has the molecular formula C65H106FN7O14S3 and a molecular weight of 1324.80 g/mol. Its IUPAC name is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate.

Molecular Properties

• Compound Name: [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate
• PubChem CID: 90147007
• Molecular Formula: C65H106FN7O14S3
• Molecular Weight: 1324.80 g/mol
• Exact Mass: 1323.69
• IUPAC Name: [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate
• SMILES: CCC(CO)OC(COC(=O)CCCC(=O)CCCCCCCCCCCCSSCCOC(=O)NNC(=O)[C@@H](C)C[C@H](Cc1ccc(F)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1)OC
• InChI: InChI=1S/C65H106FN7O14S3/c1-11-45(5)59(69-62(80)54-28-22-23-34-72(54)8)64(81)73(9)55(44(3)4)40-56(86-47(7)75)63-68-53(43-88-63)61(79)67-50(39-48-30-32-49(66)33-31-48)38-46(6)60(78)70-71-65(82)84-35-37-90-89-36-24-20-18-16-14-13-15-17-19-21-26-51(76)27-25-29-57(77)85-42-58(83-10)87-52(12-2)41-74/h30-33,43-46,50,52,54-56,58-59,74H,11-29,34-42H2,1-10H3,(H,67,79)(H,69,80)(H,70,78)(H,71,82)/t45-,46-,50+,52?,54+,55+,56+,58?,59?/m0/s1
• InChIKey: UEJPTOVHFURPBL-OMXOEOSKSA-N
• XLogP: 10.61
• TPSA: 270.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.80
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate?

The IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate (CID 90147007) is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate.

What is the SMILES notation for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate?

The canonical SMILES for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate is CCC(CO)OC(COC(=O)CCCC(=O)CCCCCCCCCCCCSSCCOC(=O)NNC(=O)[C@@H](C)C[C@H](Cc1ccc(F)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1)OC.

What is the InChIKey of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate?

The InChIKey is UEJPTOVHFURPBL-OMXOEOSKSA-N. The full InChI is InChI=1S/C65H106FN7O14S3/c1-11-45(5)59(69-62(80)54-28-22-23-34-72(54)8)64(81)73(9)55(44(3)4)40-56(86-47(7)75)63-68-53(43-88-63)61(79)67-50(39-48-30-32-49(66)33-31-48)38-46(6)60(78)70-71-65(82)84-35-37-90-89-36-24-20-18-16-14-13-15-17-19-21-26-51(76)27-25-29-57(77)85-42-58(83-10)87-52(12-2)41-74/h30-33,43-46,50,52,54-56,58-59,74H,11-29,34-42H2,1-10H3,(H,67,79)(H,69,80)(H,70,78)(H,71,82)/t45-,46-,50+,52?,54+,55+,56+,58?,59?/m0/s1.

What are the key properties of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate?

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate has a molecular weight of 1324.80 g/mol, XLogP of 10.61, 46 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 17-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-5-oxoheptadecanoate is sourced from PubChem (CID 90147007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).