tert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate

C70H119Cl2N3O5S — CID 87989005

IUPACtert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCN1CCCCCCCCCCCCCC(Cc2ccc(S(C)(=O)=O)cc2)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCCNC2=O)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C70H119Cl2N3O5S/c1-69(2,3)80-68(77)74-66(62-47-50-64(71)65(72)58-62)51-56-75-55-41-37-33-29-25-21-23-27-31-35-39-44-60(57-61-45-48-63(49-46-61)81(4,78)79)43-38-34-30-26-22-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-24-28-32-36-40-52-70(59-75)53-42-54-73-67(70)76/h45-50,58,60,66H,5-44,51-57,59H2,1-4H3,(H,73,76)(H,74,77)
InChIKeyCISCZTDVKWISTE-UHFFFAOYSA-N
MW1185.71 g/mol
LogP21.03
Rot. Bonds8

About tert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate

tert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate (PubChem CID 87989005) has the molecular formula C70H119Cl2N3O5S and a molecular weight of 1185.71 g/mol. Its IUPAC name is tert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate
PubChem CID87989005
Molecular FormulaC70H119Cl2N3O5S
Molecular Weight1185.71 g/mol
Exact Mass1183.82
IUPAC Nametert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCN1CCCCCCCCCCCCCC(Cc2ccc(S(C)(=O)=O)cc2)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCCNC2=O)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C70H119Cl2N3O5S/c1-69(2,3)80-68(77)74-66(62-47-50-64(71)65(72)58-62)51-56-75-55-41-37-33-29-25-21-23-27-31-35-39-44-60(57-61-45-48-63(49-46-61)81(4,78)79)43-38-34-30-26-22-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-24-28-32-36-40-52-70(59-75)53-42-54-73-67(70)76/h45-50,58,60,66H,5-44,51-57,59H2,1-4H3,(H,73,76)(H,74,77)
InChIKeyCISCZTDVKWISTE-UHFFFAOYSA-N
XLogP21.03
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.71
LogP ≤ 521.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate (CID 87989005) is tert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate is CC(C)(C)OC(=O)NC(CCN1CCCCCCCCCCCCCC(Cc2ccc(S(C)(=O)=O)cc2)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCCNC2=O)C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate?
The InChIKey is CISCZTDVKWISTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H119Cl2N3O5S/c1-69(2,3)80-68(77)74-66(62-47-50-64(71)65(72)58-62)51-56-75-55-41-37-33-29-25-21-23-27-31-35-39-44-60(57-61-45-48-63(49-46-61)81(4,78)79)43-38-34-30-26-22-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-24-28-32-36-40-52-70(59-75)53-42-54-73-67(70)76/h45-50,58,60,66H,5-44,51-57,59H2,1-4H3,(H,73,76)(H,74,77).
What are the key properties of tert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate?
tert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate has a molecular weight of 1185.71 g/mol, XLogP of 21.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,4-dichlorophenyl)-3-[35-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,49-diazaspiro[5.44]pentacontan-49-yl]propyl]carbamate is sourced from PubChem (CID 87989005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).