[[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

C45H69N7O11S — CID 89098553

About [[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

[[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (PubChem CID 89098553) has the molecular formula C45H69N7O11S and a molecular weight of 916.15 g/mol. Its IUPAC name is [[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• PubChem CID: 89098553
• Molecular Formula: C45H69N7O11S
• Molecular Weight: 916.15 g/mol
• Exact Mass: 915.48
• IUPAC Name: [[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCC)cs1)C(C)C
• InChI: InChI=1S/C45H69N7O11S/c1-10-15-38(55)62-26-52(44(59)39(28(6)11-2)48-42(58)35-16-13-14-21-51(35)9)36(27(4)5)24-37(63-30(8)53)43-47-34(25-64-43)41(57)46-32(23-31-17-19-33(54)20-18-31)22-29(7)40(56)49-50-45(60)61-12-3/h17-20,25,27-29,32,35-37,39,54H,10-16,21-24,26H2,1-9H3,(H,46,57)(H,48,58)(H,49,56)(H,50,60)/t28?,29-,32+,35+,36?,37+,39-/m0/s1
• InChIKey: RARKYCDTMHCORR-TWSMOSRRSA-N
• XLogP: 5.16
• TPSA: 234.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.15
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The IUPAC name of [[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (CID 89098553) is [[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

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

The canonical SMILES for [[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCC)cs1)C(C)C.

What is the InChIKey of [[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The InChIKey is RARKYCDTMHCORR-TWSMOSRRSA-N. The full InChI is InChI=1S/C45H69N7O11S/c1-10-15-38(55)62-26-52(44(59)39(28(6)11-2)48-42(58)35-16-13-14-21-51(35)9)36(27(4)5)24-37(63-30(8)53)43-47-34(25-64-43)41(57)46-32(23-31-17-19-33(54)20-18-31)22-29(7)40(56)49-50-45(60)61-12-3/h17-20,25,27-29,32,35-37,39,54H,10-16,21-24,26H2,1-9H3,(H,46,57)(H,48,58)(H,49,56)(H,50,60)/t28?,29-,32+,35+,36?,37+,39-/m0/s1.

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

[[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate has a molecular weight of 916.15 g/mol, XLogP of 5.16, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R)-1-acetyloxy-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 89098553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).