tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

C46H63ClN4O10S2 — CID 175862023

IUPACtert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCN(C(=O)CCN1CCC2(CC1)OCCO2)c1cccc(CS(=O)(=O)N2CCC(Nc3cccc(-c4sc(C(=O)OC(C)(C)C)c(OCC(=O)OC(C)(C)C)c4Cl)c3)CC2(C)C)c1
InChIInChI=1S/C46H63ClN4O10S2/c1-43(2,3)60-37(53)29-57-39-38(47)40(62-41(39)42(54)61-44(4,5)6)32-13-11-14-33(27-32)48-34-16-21-51(45(7,8)28-34)63(55,56)30-31-12-10-15-35(26-31)49(9)36(52)17-20-50-22-18-46(19-23-50)58-24-25-59-46/h10-15,26-27,34,48H,16-25,28-30H2,1-9H3
InChIKeySNHSJEMAUNCRJN-UHFFFAOYSA-N
MW931.61 g/mol
LogP8.12
Rot. Bonds14

About tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 175862023) has the molecular formula C46H63ClN4O10S2 and a molecular weight of 931.61 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
PubChem CID175862023
Molecular FormulaC46H63ClN4O10S2
Molecular Weight931.61 g/mol
Exact Mass930.37
IUPAC Nametert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCN(C(=O)CCN1CCC2(CC1)OCCO2)c1cccc(CS(=O)(=O)N2CCC(Nc3cccc(-c4sc(C(=O)OC(C)(C)C)c(OCC(=O)OC(C)(C)C)c4Cl)c3)CC2(C)C)c1
InChIInChI=1S/C46H63ClN4O10S2/c1-43(2,3)60-37(53)29-57-39-38(47)40(62-41(39)42(54)61-44(4,5)6)32-13-11-14-33(27-32)48-34-16-21-51(45(7,8)28-34)63(55,56)30-31-12-10-15-35(26-31)49(9)36(52)17-20-50-22-18-46(19-23-50)58-24-25-59-46/h10-15,26-27,34,48H,16-25,28-30H2,1-9H3
InChIKeySNHSJEMAUNCRJN-UHFFFAOYSA-N
XLogP8.12
TPSA153.25 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.61
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The IUPAC name of tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (CID 175862023) is tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is CN(C(=O)CCN1CCC2(CC1)OCCO2)c1cccc(CS(=O)(=O)N2CCC(Nc3cccc(-c4sc(C(=O)OC(C)(C)C)c(OCC(=O)OC(C)(C)C)c4Cl)c3)CC2(C)C)c1.
What is the InChIKey of tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The InChIKey is SNHSJEMAUNCRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63ClN4O10S2/c1-43(2,3)60-37(53)29-57-39-38(47)40(62-41(39)42(54)61-44(4,5)6)32-13-11-14-33(27-32)48-34-16-21-51(45(7,8)28-34)63(55,56)30-31-12-10-15-35(26-31)49(9)36(52)17-20-50-22-18-46(19-23-50)58-24-25-59-46/h10-15,26-27,34,48H,16-25,28-30H2,1-9H3.
What are the key properties of tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 931.61 g/mol, XLogP of 8.12, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-5-[3-[[1-[[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoyl-methylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 175862023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).