methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate

C34H53N3O7Si — CID 170584064

About methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate

methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate (PubChem CID 170584064) has the molecular formula C34H53N3O7Si and a molecular weight of 643.90 g/mol. Its IUPAC name is methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
• PubChem CID: 170584064
• Molecular Formula: C34H53N3O7Si
• Molecular Weight: 643.90 g/mol
• Exact Mass: 643.37
• IUPAC Name: methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
• SMILES: C#Cc1ccc([C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCC(=O)OC)C(C)(C)C)cc1
• InChI: InChI=1S/C34H53N3O7Si/c1-11-23-16-18-24(19-17-23)26(22-44-45(9,10)34(5,6)7)35-31(41)27-20-25(38)21-37(27)32(42)30(33(2,3)4)36-28(39)14-12-13-15-29(40)43-8/h1,16-19,25-27,30,38H,12-15,20-22H2,2-10H3,(H,35,41)(H,36,39)/t25-,26+,27+,30-/m1/s1
• InChIKey: HUAQMZAKNSRTAP-HOSLJWMQSA-N
• XLogP: 4.07
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.90
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?

The IUPAC name of methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate (CID 170584064) is methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate.

What is the SMILES notation for methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?

The canonical SMILES for methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate is C#Cc1ccc([C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCC(=O)OC)C(C)(C)C)cc1.

What is the InChIKey of methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?

The InChIKey is HUAQMZAKNSRTAP-HOSLJWMQSA-N. The full InChI is InChI=1S/C34H53N3O7Si/c1-11-23-16-18-24(19-17-23)26(22-44-45(9,10)34(5,6)7)35-31(41)27-20-25(38)21-37(27)32(42)30(33(2,3)4)36-28(39)14-12-13-15-29(40)43-8/h1,16-19,25-27,30,38H,12-15,20-22H2,2-10H3,(H,35,41)(H,36,39)/t25-,26+,27+,30-/m1/s1.

What are the key properties of methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?

methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate has a molecular weight of 643.90 g/mol, XLogP of 4.07, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 170584064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).