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

C43H67N7O10S — CID 146514841

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

[[(1R,3R)-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-hydroxy-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (PubChem CID 146514841) has the molecular formula C43H67N7O10S and a molecular weight of 874.11 g/mol. Its IUPAC name is [[(1R,3R)-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-hydroxy-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [[(1R,3R)-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-hydroxy-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• PubChem CID: 146514841
• Molecular Formula: C43H67N7O10S
• Molecular Weight: 874.11 g/mol
• Exact Mass: 873.47
• IUPAC Name: [[(1R,3R)-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-hydroxy-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@H](C[C@@H](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/C43H67N7O10S/c1-9-14-36(53)60-25-50(42(57)37(27(6)10-2)46-40(56)33-15-12-13-20-49(33)8)34(26(4)5)23-35(52)41-45-32(24-61-41)39(55)44-30(22-29-16-18-31(51)19-17-29)21-28(7)38(54)47-48-43(58)59-11-3/h16-19,24,26-28,30,33-35,37,51-52H,9-15,20-23,25H2,1-8H3,(H,44,55)(H,46,56)(H,47,54)(H,48,58)/t27?,28-,30+,33+,34+,35+,37-/m0/s1
• InChIKey: MEGWDSYDCADPDJ-NAACAQGLSA-N
• XLogP: 4.59
• TPSA: 228.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.11
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

The IUPAC name of [[(1R,3R)-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-hydroxy-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (CID 146514841) is [[(1R,3R)-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-hydroxy-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,3R)-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-hydroxy-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The canonical SMILES for [[(1R,3R)-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-hydroxy-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@H](C[C@@H](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,3R)-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-hydroxy-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The InChIKey is MEGWDSYDCADPDJ-NAACAQGLSA-N. The full InChI is InChI=1S/C43H67N7O10S/c1-9-14-36(53)60-25-50(42(57)37(27(6)10-2)46-40(56)33-15-12-13-20-49(33)8)34(26(4)5)23-35(52)41-45-32(24-61-41)39(55)44-30(22-29-16-18-31(51)19-17-29)21-28(7)38(54)47-48-43(58)59-11-3/h16-19,24,26-28,30,33-35,37,51-52H,9-15,20-23,25H2,1-8H3,(H,44,55)(H,46,56)(H,47,54)(H,48,58)/t27?,28-,30+,33+,34+,35+,37-/m0/s1.

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

[[(1R,3R)-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-hydroxy-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate has a molecular weight of 874.11 g/mol, XLogP of 4.59, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R)-1-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-hydroxy-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 146514841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).