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

C47H76N6O10SSi — CID 147358242

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

[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (PubChem CID 147358242) has the molecular formula C47H76N6O10SSi and a molecular weight of 945.31 g/mol. Its IUPAC name is [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• PubChem CID: 147358242
• Molecular Formula: C47H76N6O10SSi
• Molecular Weight: 945.31 g/mol
• Exact Mass: 944.51
• IUPAC Name: [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-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@@H](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)NCCC[Si](C)(C)O)cs1)C(C)C
• InChI: InChI=1S/C47H76N6O10SSi/c1-11-16-41(56)62-29-53(47(60)42(31(5)12-2)51-45(59)38-17-13-14-23-52(38)8)39(30(3)4)27-40(63-33(7)54)46-50-37(28-64-46)44(58)49-35(26-34-18-20-36(55)21-19-34)25-32(6)43(57)48-22-15-24-65(9,10)61/h18-21,28,30-32,35,38-40,42,55,61H,11-17,22-27,29H2,1-10H3,(H,48,57)(H,49,58)(H,51,59)/t31-,32-,35+,38+,39+,40+,42-/m0/s1
• InChIKey: DGSSNJLGAVURNI-CKDHLCOGSA-N
• XLogP: 6.08
• TPSA: 216.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.31
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The IUPAC name of [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (CID 147358242) is [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

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

The canonical SMILES for [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-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@@H](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)NCCC[Si](C)(C)O)cs1)C(C)C.

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

The InChIKey is DGSSNJLGAVURNI-CKDHLCOGSA-N. The full InChI is InChI=1S/C47H76N6O10SSi/c1-11-16-41(56)62-29-53(47(60)42(31(5)12-2)51-45(59)38-17-13-14-23-52(38)8)39(30(3)4)27-40(63-33(7)54)46-50-37(28-64-46)44(58)49-35(26-34-18-20-36(55)21-19-34)25-32(6)43(57)48-22-15-24-65(9,10)61/h18-21,28,30-32,35,38-40,42,55,61H,11-17,22-27,29H2,1-10H3,(H,48,57)(H,49,58)(H,51,59)/t31-,32-,35+,38+,39+,40+,42-/m0/s1.

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

[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate has a molecular weight of 945.31 g/mol, XLogP of 6.08, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 147358242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).