tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate

C29H41N3O6 — CID 118874868

About tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate (PubChem CID 118874868) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
• PubChem CID: 118874868
• Molecular Formula: C29H41N3O6
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.30
• IUPAC Name: tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
• SMILES: COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc3c(N)cccc3C2=O)cc1
• InChI: InChI=1S/C29H41N3O6/c1-19-15-32(20(2)17-36-18-21-11-13-22(35-7)14-12-21)27(33)23-9-8-10-24(30)26(23)37-25(19)16-31(6)28(34)38-29(3,4)5/h8-14,19-20,25H,15-18,30H2,1-7H3/t19-,20+,25-/m1/s1
• InChIKey: FXTZBBDSPNEHPE-OHUGHZGNSA-N
• XLogP: 4.59
• TPSA: 103.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate (CID 118874868) is tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate is COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc3c(N)cccc3C2=O)cc1.

What is the InChIKey of tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate?

The InChIKey is FXTZBBDSPNEHPE-OHUGHZGNSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-19-15-32(20(2)17-36-18-21-11-13-22(35-7)14-12-21)27(33)23-9-8-10-24(30)26(23)37-25(19)16-31(6)28(34)38-29(3,4)5/h8-14,19-20,25H,15-18,30H2,1-7H3/t19-,20+,25-/m1/s1.

What are the key properties of tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 527.66 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 118874868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).