tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate

C33H40BrN3O6 — CID 59963871

About tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 59963871) has the molecular formula C33H40BrN3O6 and a molecular weight of 654.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 59963871
• Molecular Formula: C33H40BrN3O6
• Molecular Weight: 654.60 g/mol
• Exact Mass: 653.21
• IUPAC Name: tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(Cn2cc(Br)c(C)c(NC(=O)[C@H](Cc3ccc(C(C)(C)C(C)=O)cc3)NC(=O)OC(C)(C)C)c2=O)cc1
• InChI: InChI=1S/C33H40BrN3O6/c1-20-26(34)19-37(18-23-11-15-25(42-8)16-12-23)30(40)28(20)36-29(39)27(35-31(41)43-32(3,4)5)17-22-9-13-24(14-10-22)33(6,7)21(2)38/h9-16,19,27H,17-18H2,1-8H3,(H,35,41)(H,36,39)/t27-/m0/s1
• InChIKey: CPONLSBFNHLHOQ-MHZLTWQESA-N
• XLogP: 5.92
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate (CID 59963871) is tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate is COc1ccc(Cn2cc(Br)c(C)c(NC(=O)[C@H](Cc3ccc(C(C)(C)C(C)=O)cc3)NC(=O)OC(C)(C)C)c2=O)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is CPONLSBFNHLHOQ-MHZLTWQESA-N. The full InChI is InChI=1S/C33H40BrN3O6/c1-20-26(34)19-37(18-23-11-15-25(42-8)16-12-23)30(40)28(20)36-29(39)27(35-31(41)43-32(3,4)5)17-22-9-13-24(14-10-22)33(6,7)21(2)38/h9-16,19,27H,17-18H2,1-8H3,(H,35,41)(H,36,39)/t27-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 654.60 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[5-bromo-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59963871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).