tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate

C44H58FN3O6SSi — CID 71038180

IUPACtert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate
SMILESCOc1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3c4ccsc4CC[C@H]3O)O[Si](C)(C)C(C)(C)C)cc2)cn1
InChIInChI=1S/C44H58FN3O6SSi/c1-43(2,3)53-42(51)47-35(24-28-14-16-29(17-15-28)31-18-21-39(52-7)46-27-31)37(54-56(8,9)44(4,5)6)26-32(25-30-12-10-11-13-34(30)45)41(50)48-40-33-22-23-55-38(33)20-19-36(40)49/h10-18,21-23,27,32,35-37,40,49H,19-20,24-26H2,1-9H3,(H,47,51)(H,48,50)/t32-,35+,36-,37+,40+/m1/s1
InChIKeyKQNQWJGZCRBAIW-YMOISZNXSA-N
MW804.11 g/mol
LogP9.20
Rot. Bonds14

About tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate (PubChem CID 71038180) has the molecular formula C44H58FN3O6SSi and a molecular weight of 804.11 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate
PubChem CID71038180
Molecular FormulaC44H58FN3O6SSi
Molecular Weight804.11 g/mol
Exact Mass803.38
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate
SMILESCOc1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3c4ccsc4CC[C@H]3O)O[Si](C)(C)C(C)(C)C)cc2)cn1
InChIInChI=1S/C44H58FN3O6SSi/c1-43(2,3)53-42(51)47-35(24-28-14-16-29(17-15-28)31-18-21-39(52-7)46-27-31)37(54-56(8,9)44(4,5)6)26-32(25-30-12-10-11-13-34(30)45)41(50)48-40-33-22-23-55-38(33)20-19-36(40)49/h10-18,21-23,27,32,35-37,40,49H,19-20,24-26H2,1-9H3,(H,47,51)(H,48,50)/t32-,35+,36-,37+,40+/m1/s1
InChIKeyKQNQWJGZCRBAIW-YMOISZNXSA-N
XLogP9.20
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.11
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate (CID 71038180) is tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate is COc1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3c4ccsc4CC[C@H]3O)O[Si](C)(C)C(C)(C)C)cc2)cn1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate?
The InChIKey is KQNQWJGZCRBAIW-YMOISZNXSA-N. The full InChI is InChI=1S/C44H58FN3O6SSi/c1-43(2,3)53-42(51)47-35(24-28-14-16-29(17-15-28)31-18-21-39(52-7)46-27-31)37(54-56(8,9)44(4,5)6)26-32(25-30-12-10-11-13-34(30)45)41(50)48-40-33-22-23-55-38(33)20-19-36(40)49/h10-18,21-23,27,32,35-37,40,49H,19-20,24-26H2,1-9H3,(H,47,51)(H,48,50)/t32-,35+,36-,37+,40+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate has a molecular weight of 804.11 g/mol, XLogP of 9.20, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-fluorophenyl)methyl]-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate is sourced from PubChem (CID 71038180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).