tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C31H40N2O6 — CID 110153701

About tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 110153701) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 110153701
• Molecular Formula: C31H40N2O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.29
• IUPAC Name: tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1
• InChI: InChI=1S/C31H40N2O6/c1-30(2,3)39-29(36)32-24(16-19-10-12-21(34)13-11-19)28(35)33-15-14-25-20(18-33)17-23-27(37-25)22-8-6-7-9-26(22)38-31(23,4)5/h6-13,20,23-25,27,34H,14-18H2,1-5H3,(H,32,36)/t20-,23+,24+,25+,27-/m1/s1
• InChIKey: QAHMTFOUVYZFFZ-MSWQGJIYSA-N
• XLogP: 4.99
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 110153701) is tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is QAHMTFOUVYZFFZ-MSWQGJIYSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-30(2,3)39-29(36)32-24(16-19-10-12-21(34)13-11-19)28(35)33-15-14-25-20(18-33)17-23-27(37-25)22-8-6-7-9-26(22)38-31(23,4)5/h6-13,20,23-25,27,34H,14-18H2,1-5H3,(H,32,36)/t20-,23+,24+,25+,27-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 536.67 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 110153701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).