methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate

C35H55N3O7Si — CID 174145059

About methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate

methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate (PubChem CID 174145059) has the molecular formula C35H55N3O7Si and a molecular weight of 657.93 g/mol. Its IUPAC name is methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate.

Molecular Properties

• Compound Name: methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
• PubChem CID: 174145059
• Molecular Formula: C35H55N3O7Si
• Molecular Weight: 657.93 g/mol
• Exact Mass: 657.38
• IUPAC Name: methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
• SMILES: C#Cc1ccc(C(CO[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCC(=O)OC)C(C)(C)C)cc1
• InChI: InChI=1S/C35H55N3O7Si/c1-11-24-17-19-25(20-18-24)27(23-45-46(9,10)35(5,6)7)36-32(42)28-21-26(39)22-38(28)33(43)31(34(2,3)4)37-29(40)15-13-12-14-16-30(41)44-8/h1,17-20,26-28,31,39H,12-16,21-23H2,2-10H3,(H,36,42)(H,37,40)/t26-,27?,28+,31?/m1/s1
• InChIKey: YTEWFTFCNXMGCC-NXLREQKESA-N
• XLogP: 4.46
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.93
LogP ≤ 5	4.46
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 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate?

The IUPAC name of methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate (CID 174145059) is methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate.

What is the SMILES notation for methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate?

The canonical SMILES for methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate is C#Cc1ccc(C(CO[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCC(=O)OC)C(C)(C)C)cc1.

What is the InChIKey of methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate?

The InChIKey is YTEWFTFCNXMGCC-NXLREQKESA-N. The full InChI is InChI=1S/C35H55N3O7Si/c1-11-24-17-19-25(20-18-24)27(23-45-46(9,10)35(5,6)7)36-32(42)28-21-26(39)22-38(28)33(43)31(34(2,3)4)37-29(40)15-13-12-14-16-30(41)44-8/h1,17-20,26-28,31,39H,12-16,21-23H2,2-10H3,(H,36,42)(H,37,40)/t26-,27?,28+,31?/m1/s1.

What are the key properties of methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate?

methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate has a molecular weight of 657.93 g/mol, XLogP of 4.46, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate is sourced from PubChem (CID 174145059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).