tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate

C49H63N3O6SSi — CID 20684802

IUPACtert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate
SMILESCOc1cc(Cc2c(-c3ccc(NC(=O)C[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C49H63N3O6SSi/c1-48(2,3)58-47(54)51-39(33-57-60(8,9)49(4,5)6)29-45(53)50-38-21-19-36(20-22-38)46-42(27-35-17-18-37(43(28-35)55-7)31-52-25-13-14-26-52)41-24-23-40(30-44(41)59-46)56-32-34-15-11-10-12-16-34/h10-12,15-24,28,30,39H,13-14,25-27,29,31-33H2,1-9H3,(H,50,53)(H,51,54)/t39-/m1/s1
InChIKeyDVNYUGIWDSGSKV-LDLOPFEMSA-N
MW850.21 g/mol
LogP11.59
Rot. Bonds16

About tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate (PubChem CID 20684802) has the molecular formula C49H63N3O6SSi and a molecular weight of 850.21 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate
PubChem CID20684802
Molecular FormulaC49H63N3O6SSi
Molecular Weight850.21 g/mol
Exact Mass849.42
IUPAC Nametert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate
SMILESCOc1cc(Cc2c(-c3ccc(NC(=O)C[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C49H63N3O6SSi/c1-48(2,3)58-47(54)51-39(33-57-60(8,9)49(4,5)6)29-45(53)50-38-21-19-36(20-22-38)46-42(27-35-17-18-37(43(28-35)55-7)31-52-25-13-14-26-52)41-24-23-40(30-44(41)59-46)56-32-34-15-11-10-12-16-34/h10-12,15-24,28,30,39H,13-14,25-27,29,31-33H2,1-9H3,(H,50,53)(H,51,54)/t39-/m1/s1
InChIKeyDVNYUGIWDSGSKV-LDLOPFEMSA-N
XLogP11.59
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.21
LogP ≤ 511.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide
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tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate
CID 20676211
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate
CID 72582820
tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate
CID 20684832
[2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone
CID 54213772
3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyanilino)pentanoate
CID 134599557
benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10395277
4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
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5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one
CID 21336647

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate (CID 20684802) is tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate is COc1cc(Cc2c(-c3ccc(NC(=O)C[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCCC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate?
The InChIKey is DVNYUGIWDSGSKV-LDLOPFEMSA-N. The full InChI is InChI=1S/C49H63N3O6SSi/c1-48(2,3)58-47(54)51-39(33-57-60(8,9)49(4,5)6)29-45(53)50-38-21-19-36(20-22-38)46-42(27-35-17-18-37(43(28-35)55-7)31-52-25-13-14-26-52)41-24-23-40(30-44(41)59-46)56-32-34-15-11-10-12-16-34/h10-12,15-24,28,30,39H,13-14,25-27,29,31-33H2,1-9H3,(H,50,53)(H,51,54)/t39-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate has a molecular weight of 850.21 g/mol, XLogP of 11.59, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 20684802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).