tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate

C28H44N4O6 — CID 10896756

About tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate

tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate (PubChem CID 10896756) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate
• PubChem CID: 10896756
• Molecular Formula: C28H44N4O6
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.33
• IUPAC Name: tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate
• SMILES: CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccncc2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H44N4O6/c1-19(2)18-22-21(26(35)38-28(3,4)5)10-9-17-37-27(36)32(6)16-8-7-11-23(31-24(22)33)25(34)30-20-12-14-29-15-13-20/h12-15,19,21-23H,7-11,16-18H2,1-6H3,(H,31,33)(H,29,30,34)/t21-,22+,23-/m0/s1
• InChIKey: HQYJUNSHWGESJQ-ZRBLBEILSA-N
• XLogP: 4.16
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate?

The IUPAC name of tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate (CID 10896756) is tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate.

What is the SMILES notation for tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate?

The canonical SMILES for tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate is CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccncc2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate?

The InChIKey is HQYJUNSHWGESJQ-ZRBLBEILSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-19(2)18-22-21(26(35)38-28(3,4)5)10-9-17-37-27(36)32(6)16-8-7-11-23(31-24(22)33)25(34)30-20-12-14-29-15-13-20/h12-15,19,21-23H,7-11,16-18H2,1-6H3,(H,31,33)(H,29,30,34)/t21-,22+,23-/m0/s1.

What are the key properties of tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate?

tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate has a molecular weight of 532.68 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (8S,11R,12S)-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-(pyridin-4-ylcarbamoyl)-1-oxa-3,9-diazacyclopentadecane-12-carboxylate is sourced from PubChem (CID 10896756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).