tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate

C37H57N3O7 — CID 54752721

About tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate (PubChem CID 54752721) has the molecular formula C37H57N3O7 and a molecular weight of 655.88 g/mol. Its IUPAC name is tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate
• PubChem CID: 54752721
• Molecular Formula: C37H57N3O7
• Molecular Weight: 655.88 g/mol
• Exact Mass: 655.42
• IUPAC Name: tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate
• SMILES: COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@H](CN(C)C(=O)OC(C)(C)C)OCCCCCCCCOc3ccc(N)cc3C2=O)cc1
• InChI: InChI=1S/C37H57N3O7/c1-27-23-40(28(2)25-44-26-29-14-17-31(43-7)18-15-29)35(41)32-22-30(38)16-19-33(32)45-20-12-10-8-9-11-13-21-46-34(27)24-39(6)36(42)47-37(3,4)5/h14-19,22,27-28,34H,8-13,20-21,23-26,38H2,1-7H3/t27-,28+,34+/m1/s1
• InChIKey: YKYWKUVYRGADAC-NRLRRCJSSA-N
• XLogP: 6.95
• TPSA: 112.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.88
LogP ≤ 5	6.95
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-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate (CID 54752721) is tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate is COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@H](CN(C)C(=O)OC(C)(C)C)OCCCCCCCCOc3ccc(N)cc3C2=O)cc1.

What is the InChIKey of tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate?

The InChIKey is YKYWKUVYRGADAC-NRLRRCJSSA-N. The full InChI is InChI=1S/C37H57N3O7/c1-27-23-40(28(2)25-44-26-29-14-17-31(43-7)18-15-29)35(41)32-22-30(38)16-19-33(32)45-20-12-10-8-9-11-13-21-46-34(27)24-39(6)36(42)47-37(3,4)5/h14-19,22,27-28,34H,8-13,20-21,23-26,38H2,1-7H3/t27-,28+,34+/m1/s1.

What are the key properties of tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate has a molecular weight of 655.88 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 54752721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).