tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate

C27H36N4O5 — CID 57345714

About tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate

tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate (PubChem CID 57345714) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate
• PubChem CID: 57345714
• Molecular Formula: C27H36N4O5
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.27
• IUPAC Name: tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate
• SMILES: CC(C)N1C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc2c(C(=O)Nc3ccncc3)cccc2C1=O
• InChI: InChI=1S/C27H36N4O5/c1-17(2)31-15-18(3)22(16-30(7)26(34)36-27(4,5)6)35-23-20(9-8-10-21(23)25(31)33)24(32)29-19-11-13-28-14-12-19/h8-14,17-18,22H,15-16H2,1-7H3,(H,28,29,32)/t18-,22+/m0/s1
• InChIKey: RPKZJZDDRMRWJS-PGRDOPGGSA-N
• XLogP: 4.45
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate (CID 57345714) is tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate is CC(C)N1C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc2c(C(=O)Nc3ccncc3)cccc2C1=O.

What is the InChIKey of tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate?

The InChIKey is RPKZJZDDRMRWJS-PGRDOPGGSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-17(2)31-15-18(3)22(16-30(7)26(34)36-27(4,5)6)35-23-20(9-8-10-21(23)25(31)33)24(32)29-19-11-13-28-14-12-19/h8-14,17-18,22H,15-16H2,1-7H3,(H,28,29,32)/t18-,22+/m0/s1.

What are the key properties of tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate?

tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate has a molecular weight of 496.61 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate is sourced from PubChem (CID 57345714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).