tert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate

C33H47N5O8S — CID 167136646

IUPACtert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)[C@]1(C)C(C(=O)NC2CCC(=O)NC2=O)=CC1N1CC(Oc2cccc(S(=O)(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c2)C1
InChIInChI=1S/C33H47N5O8S/c1-20(2)33(6)25(29(40)35-26-10-11-28(39)36-30(26)41)17-27(33)37-18-23(19-37)45-22-8-7-9-24(16-22)47(43,44)38-14-12-21(13-15-38)34-31(42)46-32(3,4)5/h7-9,16-17,20-21,23,26-27H,10-15,18-19H2,1-6H3,(H,34,42)(H,35,40)(H,36,39,41)/t26?,27?,33-/m1/s1
InChIKeyYFKGPYPSPGFRAP-OOQGMUEZSA-N
MW673.83 g/mol
LogP2.32
Rot. Bonds9

About tert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate (PubChem CID 167136646) has the molecular formula C33H47N5O8S and a molecular weight of 673.83 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate
PubChem CID167136646
Molecular FormulaC33H47N5O8S
Molecular Weight673.83 g/mol
Exact Mass673.31
IUPAC Nametert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)[C@]1(C)C(C(=O)NC2CCC(=O)NC2=O)=CC1N1CC(Oc2cccc(S(=O)(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c2)C1
InChIInChI=1S/C33H47N5O8S/c1-20(2)33(6)25(29(40)35-26-10-11-28(39)36-30(26)41)17-27(33)37-18-23(19-37)45-22-8-7-9-24(16-22)47(43,44)38-14-12-21(13-15-38)34-31(42)46-32(3,4)5/h7-9,16-17,20-21,23,26-27H,10-15,18-19H2,1-6H3,(H,34,42)(H,35,40)(H,36,39,41)/t26?,27?,33-/m1/s1
InChIKeyYFKGPYPSPGFRAP-OOQGMUEZSA-N
XLogP2.32
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.83
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate (CID 167136646) is tert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate is CC(C)[C@]1(C)C(C(=O)NC2CCC(=O)NC2=O)=CC1N1CC(Oc2cccc(S(=O)(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c2)C1.
What is the InChIKey of tert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate?
The InChIKey is YFKGPYPSPGFRAP-OOQGMUEZSA-N. The full InChI is InChI=1S/C33H47N5O8S/c1-20(2)33(6)25(29(40)35-26-10-11-28(39)36-30(26)41)17-27(33)37-18-23(19-37)45-22-8-7-9-24(16-22)47(43,44)38-14-12-21(13-15-38)34-31(42)46-32(3,4)5/h7-9,16-17,20-21,23,26-27H,10-15,18-19H2,1-6H3,(H,34,42)(H,35,40)(H,36,39,41)/t26?,27?,33-/m1/s1.
What are the key properties of tert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate has a molecular weight of 673.83 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[1-[(4R)-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-methyl-4-propan-2-ylcyclobut-2-en-1-yl]azetidin-3-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 167136646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).