tert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate

C29H46N4O5 — CID 3719694

IUPACtert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C)C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C29H46N4O5/c1-18(2)17-24(32-28(37)38-29(6,7)8)27(36)33-15-13-22(14-16-33)26(35)30-20(5)25(34)31-23-11-9-21(10-12-23)19(3)4/h9-12,18-20,22,24H,13-17H2,1-8H3,(H,30,35)(H,31,34)(H,32,37)
InChIKeyUJYQCXUDTBPRKW-UHFFFAOYSA-N
MW530.71 g/mol
LogP4.43
Rot. Bonds9

About tert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate

tert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate (PubChem CID 3719694) has the molecular formula C29H46N4O5 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate
PubChem CID3719694
Molecular FormulaC29H46N4O5
Molecular Weight530.71 g/mol
Exact Mass530.35
IUPAC Nametert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C)C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C29H46N4O5/c1-18(2)17-24(32-28(37)38-29(6,7)8)27(36)33-15-13-22(14-16-33)26(35)30-20(5)25(34)31-23-11-9-21(10-12-23)19(3)4/h9-12,18-20,22,24H,13-17H2,1-8H3,(H,30,35)(H,31,34)(H,32,37)
InChIKeyUJYQCXUDTBPRKW-UHFFFAOYSA-N
XLogP4.43
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate (CID 3719694) is tert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C)C(=O)Nc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of tert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate?
The InChIKey is UJYQCXUDTBPRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O5/c1-18(2)17-24(32-28(37)38-29(6,7)8)27(36)33-15-13-22(14-16-33)26(35)30-20(5)25(34)31-23-11-9-21(10-12-23)19(3)4/h9-12,18-20,22,24H,13-17H2,1-8H3,(H,30,35)(H,31,34)(H,32,37).
What are the key properties of tert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate?
tert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate has a molecular weight of 530.71 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-oxo-1-[4-[[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 3719694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).