tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate

C33H49N3O7 — CID 54752718

About tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate (PubChem CID 54752718) has the molecular formula C33H49N3O7 and a molecular weight of 599.77 g/mol. Its IUPAC name is tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate
• PubChem CID: 54752718
• Molecular Formula: C33H49N3O7
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.36
• IUPAC Name: tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate
• SMILES: COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@H](CN(C)C(=O)OC(C)(C)C)OCCCCOc3ccc(N)cc3C2=O)cc1
• InChI: InChI=1S/C33H49N3O7/c1-23-19-36(24(2)21-40-22-25-10-13-27(39-7)14-11-25)31(37)28-18-26(34)12-15-29(28)41-16-8-9-17-42-30(23)20-35(6)32(38)43-33(3,4)5/h10-15,18,23-24,30H,8-9,16-17,19-22,34H2,1-7H3/t23-,24+,30+/m1/s1
• InChIKey: QVGDSQAUILZIGU-QEGDFHJFSA-N
• XLogP: 5.39
• TPSA: 112.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate (CID 54752718) is tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate is COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@H](CN(C)C(=O)OC(C)(C)C)OCCCCOc3ccc(N)cc3C2=O)cc1.

What is the InChIKey of tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate?

The InChIKey is QVGDSQAUILZIGU-QEGDFHJFSA-N. The full InChI is InChI=1S/C33H49N3O7/c1-23-19-36(24(2)21-40-22-25-10-13-27(39-7)14-11-25)31(37)28-18-26(34)12-15-29(28)41-16-8-9-17-42-30(23)20-35(6)32(38)43-33(3,4)5/h10-15,18,23-24,30H,8-9,16-17,19-22,34H2,1-7H3/t23-,24+,30+/m1/s1.

What are the key properties of tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate has a molecular weight of 599.77 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 54752718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).