N-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide

C26H43NO2Si — CID 154717545

IUPACN-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide
SMILESCC(=O)N[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)CCCOCc1ccccc1
InChIInChI=1S/C26H43NO2Si/c1-20(2)30(21(3)4,22(5)6)18-16-26(27-24(8)28)23(7)13-12-17-29-19-25-14-10-9-11-15-25/h9-11,14-15,20-23,26H,12-13,17,19H2,1-8H3,(H,27,28)/t23-,26-/m1/s1
InChIKeyPIYVCMWNWSGYGO-ZEQKJWHPSA-N
MW429.72 g/mol
LogP6.35
Rot. Bonds11

About N-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide

N-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide (PubChem CID 154717545) has the molecular formula C26H43NO2Si and a molecular weight of 429.72 g/mol. Its IUPAC name is N-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide
PubChem CID154717545
Molecular FormulaC26H43NO2Si
Molecular Weight429.72 g/mol
Exact Mass429.31
IUPAC NameN-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide
SMILESCC(=O)N[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)CCCOCc1ccccc1
InChIInChI=1S/C26H43NO2Si/c1-20(2)30(21(3)4,22(5)6)18-16-26(27-24(8)28)23(7)13-12-17-29-19-25-14-10-9-11-15-25/h9-11,14-15,20-23,26H,12-13,17,19H2,1-8H3,(H,27,28)/t23-,26-/m1/s1
InChIKeyPIYVCMWNWSGYGO-ZEQKJWHPSA-N
XLogP6.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.72
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide (CID 154717545) is N-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide is CC(=O)N[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)CCCOCc1ccccc1.
What is the InChIKey of N-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide?
The InChIKey is PIYVCMWNWSGYGO-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H43NO2Si/c1-20(2)30(21(3)4,22(5)6)18-16-26(27-24(8)28)23(7)13-12-17-29-19-25-14-10-9-11-15-25/h9-11,14-15,20-23,26H,12-13,17,19H2,1-8H3,(H,27,28)/t23-,26-/m1/s1.
What are the key properties of N-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide?
N-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide has a molecular weight of 429.72 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-methyl-7-phenylmethoxy-1-tri(propan-2-yl)silylhept-1-yn-3-yl]acetamide is sourced from PubChem (CID 154717545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).