tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate

C30H48N4O5 — CID 3798080

IUPACtert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate
SMILESCc1ccc(CNC(=O)C(NC(=O)C2CCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)CC2)C(C)C)cc1
InChIInChI=1S/C30H48N4O5/c1-19(2)17-24(32-29(38)39-30(6,7)8)28(37)34-15-13-23(14-16-34)26(35)33-25(20(3)4)27(36)31-18-22-11-9-21(5)10-12-22/h9-12,19-20,23-25H,13-18H2,1-8H3,(H,31,36)(H,32,38)(H,33,35)
InChIKeyMPOGODMHFJOQGK-UHFFFAOYSA-N
MW544.74 g/mol
LogP3.93
Rot. Bonds10

About tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate

tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 3798080) has the molecular formula C30H48N4O5 and a molecular weight of 544.74 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate
PubChem CID3798080
Molecular FormulaC30H48N4O5
Molecular Weight544.74 g/mol
Exact Mass544.36
IUPAC Nametert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate
SMILESCc1ccc(CNC(=O)C(NC(=O)C2CCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)CC2)C(C)C)cc1
InChIInChI=1S/C30H48N4O5/c1-19(2)17-24(32-29(38)39-30(6,7)8)28(37)34-15-13-23(14-16-34)26(35)33-25(20(3)4)27(36)31-18-22-11-9-21(5)10-12-22/h9-12,19-20,23-25H,13-18H2,1-8H3,(H,31,36)(H,32,38)(H,33,35)
InChIKeyMPOGODMHFJOQGK-UHFFFAOYSA-N
XLogP3.93
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 53.93
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-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 3798080) is tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate is Cc1ccc(CNC(=O)C(NC(=O)C2CCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)CC2)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate?
The InChIKey is MPOGODMHFJOQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O5/c1-19(2)17-24(32-29(38)39-30(6,7)8)28(37)34-15-13-23(14-16-34)26(35)33-25(20(3)4)27(36)31-18-22-11-9-21(5)10-12-22/h9-12,19-20,23-25H,13-18H2,1-8H3,(H,31,36)(H,32,38)(H,33,35).
What are the key properties of tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 544.74 g/mol, XLogP of 3.93, 10 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-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 3798080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).