[[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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

C44H69N5O8S — CID 129065593

About [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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 129065593) has the molecular formula C44H69N5O8S and a molecular weight of 828.13 g/mol. Its IUPAC name is [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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: 129065593
• Molecular Formula: C44H69N5O8S
• Molecular Weight: 828.13 g/mol
• Exact Mass: 827.49
• IUPAC Name: [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)C(C)(C)C)cs1)C(C)C
• InChI: InChI=1S/C44H69N5O8S/c1-11-15-37(52)57-26-49(43(56)38(28(5)12-2)47-41(55)34-16-13-14-21-48(34)10)35(27(3)4)24-36(51)42-46-33(25-58-42)40(54)45-31(22-29(6)39(53)44(7,8)9)23-30-17-19-32(50)20-18-30/h17-20,25,27-29,31,34-36,38,50-51H,11-16,21-24,26H2,1-10H3,(H,45,54)(H,47,55)/t28?,29-,31+,34+,35+,36+,38-/m0/s1
• InChIKey: NEUSQUPCVQUTMP-ADEWYFHISA-N
• XLogP: 6.42
• TPSA: 178.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.13
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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 129065593) is [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)C(C)(C)C)cs1)C(C)C.

What is the InChIKey of [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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 NEUSQUPCVQUTMP-ADEWYFHISA-N. The full InChI is InChI=1S/C44H69N5O8S/c1-11-15-37(52)57-26-49(43(56)38(28(5)12-2)47-41(55)34-16-13-14-21-48(34)10)35(27(3)4)24-36(51)42-46-33(25-58-42)40(54)45-31(22-29(6)39(53)44(7,8)9)23-30-17-19-32(50)20-18-30/h17-20,25,27-29,31,34-36,38,50-51H,11-16,21-24,26H2,1-10H3,(H,45,54)(H,47,55)/t28?,29-,31+,34+,35+,36+,38-/m0/s1.

What are the key properties of [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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 828.13 g/mol, XLogP of 6.42, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-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 129065593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).