[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate

C51H73N7O11S3 — CID 157162012

About [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate

[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate (PubChem CID 157162012) has the molecular formula C51H73N7O11S3 and a molecular weight of 1056.38 g/mol. Its IUPAC name is [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate
• PubChem CID: 157162012
• Molecular Formula: C51H73N7O11S3
• Molecular Weight: 1056.38 g/mol
• Exact Mass: 1055.45
• IUPAC Name: [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NCC(=O)OCCSSc2ccccn2)cs1)C(C)C
• InChI: InChI=1S/C51H73N7O11S3/c1-9-15-44(61)68-31-58(51(66)46(33(5)10-2)56-49(65)40-16-12-14-23-57(40)8)41(32(3)4)28-42(69-35(7)59)50-55-39(30-70-50)48(64)54-37(27-36-18-20-38(60)21-19-36)26-34(6)47(63)53-29-45(62)67-24-25-71-72-43-17-11-13-22-52-43/h11,13,17-22,30,32-34,37,40-42,46,60H,9-10,12,14-16,23-29,31H2,1-8H3,(H,53,63)(H,54,64)(H,56,65)/t33?,34-,37+,40?,41+,42+,46-/m0/s1
• InChIKey: QGHHATDJQDBLME-RJVAPWLBSA-N
• XLogP: 6.87
• TPSA: 235.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.38
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate?

The IUPAC name of [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate (CID 157162012) is [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate.

What is the SMILES notation for [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate?

The canonical SMILES for [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate is CCCC(=O)OCN(C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NCC(=O)OCCSSc2ccccn2)cs1)C(C)C.

What is the InChIKey of [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate?

The InChIKey is QGHHATDJQDBLME-RJVAPWLBSA-N. The full InChI is InChI=1S/C51H73N7O11S3/c1-9-15-44(61)68-31-58(51(66)46(33(5)10-2)56-49(65)40-16-12-14-23-57(40)8)41(32(3)4)28-42(69-35(7)59)50-55-39(30-70-50)48(64)54-37(27-36-18-20-38(60)21-19-36)26-34(6)47(63)53-29-45(62)67-24-25-71-72-43-17-11-13-22-52-43/h11,13,17-22,30,32-34,37,40-42,46,60H,9-10,12,14-16,23-29,31H2,1-8H3,(H,53,63)(H,54,64)(H,56,65)/t33?,34-,37+,40?,41+,42+,46-/m0/s1.

What are the key properties of [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate?

[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate has a molecular weight of 1056.38 g/mol, XLogP of 6.87, 29 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 157162012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).