tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate

C58H62N4O10S2 — CID 102359411

IUPACtert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(CCN(C(=O)OC(C)(C)C)N(CCc3cn(S(=O)(=O)c4ccc(C)cc4)c4ccc(OCc5ccccc5)cc34)C(=O)OC(C)(C)C)c3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C58H62N4O10S2/c1-41-19-25-49(26-20-41)73(65,66)61-37-45(51-35-47(23-29-53(51)61)69-39-43-15-11-9-12-16-43)31-33-59(55(63)71-57(3,4)5)60(56(64)72-58(6,7)8)34-32-46-38-62(74(67,68)50-27-21-42(2)22-28-50)54-30-24-48(36-52(46)54)70-40-44-17-13-10-14-18-44/h9-30,35-38H,31-34,39-40H2,1-8H3
InChIKeyWYNVKOYDNXKYBW-UHFFFAOYSA-N
MW1039.29 g/mol
LogP12.02
Rot. Bonds16

About tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate

tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate (PubChem CID 102359411) has the molecular formula C58H62N4O10S2 and a molecular weight of 1039.29 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate
PubChem CID102359411
Molecular FormulaC58H62N4O10S2
Molecular Weight1039.29 g/mol
Exact Mass1038.39
IUPAC Nametert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(CCN(C(=O)OC(C)(C)C)N(CCc3cn(S(=O)(=O)c4ccc(C)cc4)c4ccc(OCc5ccccc5)cc34)C(=O)OC(C)(C)C)c3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C58H62N4O10S2/c1-41-19-25-49(26-20-41)73(65,66)61-37-45(51-35-47(23-29-53(51)61)69-39-43-15-11-9-12-16-43)31-33-59(55(63)71-57(3,4)5)60(56(64)72-58(6,7)8)34-32-46-38-62(74(67,68)50-27-21-42(2)22-28-50)54-30-24-48(36-52(46)54)70-40-44-17-13-10-14-18-44/h9-30,35-38H,31-34,39-40H2,1-8H3
InChIKeyWYNVKOYDNXKYBW-UHFFFAOYSA-N
XLogP12.02
TPSA155.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.29
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate with MolForge

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Related Compounds

2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548
5-ethoxy-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 143660405
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18449973
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258551
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
1-(4-methylphenyl)sulfonyl-3-propylindol-5-ol
CID 59444295
3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 25066793
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58838223

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate (CID 102359411) is tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate is Cc1ccc(S(=O)(=O)n2cc(CCN(C(=O)OC(C)(C)C)N(CCc3cn(S(=O)(=O)c4ccc(C)cc4)c4ccc(OCc5ccccc5)cc34)C(=O)OC(C)(C)C)c3cc(OCc4ccccc4)ccc32)cc1.
What is the InChIKey of tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate?
The InChIKey is WYNVKOYDNXKYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62N4O10S2/c1-41-19-25-49(26-20-41)73(65,66)61-37-45(51-35-47(23-29-53(51)61)69-39-43-15-11-9-12-16-43)31-33-59(55(63)71-57(3,4)5)60(56(64)72-58(6,7)8)34-32-46-38-62(74(67,68)50-27-21-42(2)22-28-50)54-30-24-48(36-52(46)54)70-40-44-17-13-10-14-18-44/h9-30,35-38H,31-34,39-40H2,1-8H3.
What are the key properties of tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate?
tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate has a molecular weight of 1039.29 g/mol, XLogP of 12.02, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate is sourced from PubChem (CID 102359411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).