[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid

C45H58FN3O6Si — CID 67517004

IUPAC[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid
SMILESCOC(=O)N(c1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CCC(C)C)C(=O)O
InChIInChI=1S/C45H58FN3O6Si/c1-34(2)29-30-48(43(51)52)38(33-55-56(45(3,4)5,39-23-15-9-16-24-39)40-25-17-10-18-26-40)28-27-36(46)32-47-42(50)41(31-35-19-11-7-12-20-35)49(44(53)54-6)37-21-13-8-14-22-37/h7-26,34,36,38,41H,27-33H2,1-6H3,(H,47,50)(H,51,52)/t36?,38-,41-/m0/s1
InChIKeyRNXYMRDOLMQYBE-WFULMWIISA-N
MW784.06 g/mol
LogP8.08
Rot. Bonds19

About [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid

[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid (PubChem CID 67517004) has the molecular formula C45H58FN3O6Si and a molecular weight of 784.06 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid
PubChem CID67517004
Molecular FormulaC45H58FN3O6Si
Molecular Weight784.06 g/mol
Exact Mass783.41
IUPAC Name[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid
SMILESCOC(=O)N(c1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CCC(C)C)C(=O)O
InChIInChI=1S/C45H58FN3O6Si/c1-34(2)29-30-48(43(51)52)38(33-55-56(45(3,4)5,39-23-15-9-16-24-39)40-25-17-10-18-26-40)28-27-36(46)32-47-42(50)41(31-35-19-11-7-12-20-35)49(44(53)54-6)37-21-13-8-14-22-37/h7-26,34,36,38,41H,27-33H2,1-6H3,(H,47,50)(H,51,52)/t36?,38-,41-/m0/s1
InChIKeyRNXYMRDOLMQYBE-WFULMWIISA-N
XLogP8.08
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.06
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid?
The IUPAC name of [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid (CID 67517004) is [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid.
What is the SMILES notation for [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid?
The canonical SMILES for [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid is COC(=O)N(c1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CCC(C)C)C(=O)O.
What is the InChIKey of [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid?
The InChIKey is RNXYMRDOLMQYBE-WFULMWIISA-N. The full InChI is InChI=1S/C45H58FN3O6Si/c1-34(2)29-30-48(43(51)52)38(33-55-56(45(3,4)5,39-23-15-9-16-24-39)40-25-17-10-18-26-40)28-27-36(46)32-47-42(50)41(31-35-19-11-7-12-20-35)49(44(53)54-6)37-21-13-8-14-22-37/h7-26,34,36,38,41H,27-33H2,1-6H3,(H,47,50)(H,51,52)/t36?,38-,41-/m0/s1.
What are the key properties of [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid?
[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid has a molecular weight of 784.06 g/mol, XLogP of 8.08, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(N-methoxycarbonylanilino)-3-phenylpropanoyl]amino]hexan-2-yl]-(3-methylbutyl)carbamic acid is sourced from PubChem (CID 67517004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).