methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C44H58FN3O4Si — CID 86708055

IUPACmethyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NCCC(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H58FN3O4Si/c1-33(2)29-30-46-37(32-52-53(44(3,4)5,38-23-15-9-16-24-38)39-25-17-10-18-26-39)28-27-36(45)31-47-42(49)41(48-43(50)51-6)40(34-19-11-7-12-20-34)35-21-13-8-14-22-35/h7-26,33,36-37,40-41,46H,27-32H2,1-6H3,(H,47,49)(H,48,50)/t36?,37-,41-/m0/s1
InChIKeyFCQFHQHXWNAKBH-SPLVTFHQSA-N
MW740.05 g/mol
LogP7.36
Rot. Bonds19

About methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 86708055) has the molecular formula C44H58FN3O4Si and a molecular weight of 740.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID86708055
Molecular FormulaC44H58FN3O4Si
Molecular Weight740.05 g/mol
Exact Mass739.42
IUPAC Namemethyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NCCC(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H58FN3O4Si/c1-33(2)29-30-46-37(32-52-53(44(3,4)5,38-23-15-9-16-24-38)39-25-17-10-18-26-39)28-27-36(45)31-47-42(49)41(48-43(50)51-6)40(34-19-11-7-12-20-34)35-21-13-8-14-22-35/h7-26,33,36-37,40-41,46H,27-32H2,1-6H3,(H,47,49)(H,48,50)/t36?,37-,41-/m0/s1
InChIKeyFCQFHQHXWNAKBH-SPLVTFHQSA-N
XLogP7.36
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.05
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 86708055) is methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NCCC(C)C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is FCQFHQHXWNAKBH-SPLVTFHQSA-N. The full InChI is InChI=1S/C44H58FN3O4Si/c1-33(2)29-30-46-37(32-52-53(44(3,4)5,38-23-15-9-16-24-38)39-25-17-10-18-26-39)28-27-36(45)31-47-42(49)41(48-43(50)51-6)40(34-19-11-7-12-20-34)35-21-13-8-14-22-35/h7-26,33,36-37,40-41,46H,27-32H2,1-6H3,(H,47,49)(H,48,50)/t36?,37-,41-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 740.05 g/mol, XLogP of 7.36, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 86708055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).