4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate

C49H77N3O10S — CID 160665504

About 4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate

4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate (PubChem CID 160665504) has the molecular formula C49H77N3O10S and a molecular weight of 900.23 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate
• PubChem CID: 160665504
• Molecular Formula: C49H77N3O10S
• Molecular Weight: 900.23 g/mol
• Exact Mass: 899.53
• IUPAC Name: 4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate
• SMILES: CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@@H](C)CC)OC(=O)[C@@H](CC(=O)OC(C)(C)C)[C@@H](C)CC)n1
• InChI: InChI=1S/C49H77N3O10S/c1-16-31(6)36(26-41(53)61-48(9,10)11)45(56)52(15)39(30(4)5)28-40(60-47(58)37(32(7)17-2)27-42(54)62-49(12,13)14)44-51-38(29-63-44)43(55)50-35(24-33(8)46(57)59-18-3)25-34-22-20-19-21-23-34/h19-23,29-33,35-37,39-40H,16-18,24-28H2,1-15H3,(H,50,55)/t31-,32-,33-,35+,36-,37-,39+,40+/m0/s1
• InChIKey: MAKXSWIUSORNDE-PIQZFZQESA-N
• XLogP: 9.32
• TPSA: 167.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.23
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate?

The IUPAC name of 4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate (CID 160665504) is 4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate.

What is the SMILES notation for 4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate?

The canonical SMILES for 4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate is CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@@H](C)CC)OC(=O)[C@@H](CC(=O)OC(C)(C)C)[C@@H](C)CC)n1.

What is the InChIKey of 4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate?

The InChIKey is MAKXSWIUSORNDE-PIQZFZQESA-N. The full InChI is InChI=1S/C49H77N3O10S/c1-16-31(6)36(26-41(53)61-48(9,10)11)45(56)52(15)39(30(4)5)28-40(60-47(58)37(32(7)17-2)27-42(54)62-49(12,13)14)44-51-38(29-63-44)43(55)50-35(24-33(8)46(57)59-18-3)25-34-22-20-19-21-23-34/h19-23,29-33,35-37,39-40H,16-18,24-28H2,1-15H3,(H,50,55)/t31-,32-,33-,35+,36-,37-,39+,40+/m0/s1.

What are the key properties of 4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate?

4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate has a molecular weight of 900.23 g/mol, XLogP of 9.32, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate is sourced from PubChem (CID 160665504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).