(2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

C43H60N6O11 — CID 155802323

About (2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

(2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide (PubChem CID 155802323) has the molecular formula C43H60N6O11 and a molecular weight of 836.98 g/mol. Its IUPAC name is (2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
• PubChem CID: 155802323
• Molecular Formula: C43H60N6O11
• Molecular Weight: 836.98 g/mol
• Exact Mass: 836.43
• IUPAC Name: (2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
• SMILES: CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H](CC[C@@H]2O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](O)CO)[C@H](C)OC1=O
• InChI: InChI=1S/C43H60N6O11/c1-7-25(4)35-43(59)60-26(5)36(47-39(55)33(51)23-50)40(56)45-30(20-24(2)3)37(53)44-29-18-19-34(52)49(41(29)57)32(22-28-16-12-9-13-17-28)42(58)48(6)31(38(54)46-35)21-27-14-10-8-11-15-27/h8-17,24-26,29-36,50-52H,7,18-23H2,1-6H3,(H,44,53)(H,45,56)(H,46,54)(H,47,55)/t25-,26+,29-,30-,31-,32-,33-,34+,35-,36-/m1/s1
• InChIKey: SCXNOQFFIUQBPJ-PSOZZUMASA-N
• XLogP: -0.06
• TPSA: 244.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.98
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide?

The IUPAC name of (2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide (CID 155802323) is (2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide.

What is the SMILES notation for (2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide?

The canonical SMILES for (2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide is CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H](CC[C@@H]2O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](O)CO)[C@H](C)OC1=O.

What is the InChIKey of (2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide?

The InChIKey is SCXNOQFFIUQBPJ-PSOZZUMASA-N. The full InChI is InChI=1S/C43H60N6O11/c1-7-25(4)35-43(59)60-26(5)36(47-39(55)33(51)23-50)40(56)45-30(20-24(2)3)37(53)44-29-18-19-34(52)49(41(29)57)32(22-28-16-12-9-13-17-28)42(58)48(6)31(38(54)46-35)21-27-14-10-8-11-15-27/h8-17,24-26,29-36,50-52H,7,18-23H2,1-6H3,(H,44,53)(H,45,56)(H,46,54)(H,47,55)/t25-,26+,29-,30-,31-,32-,33-,34+,35-,36-/m1/s1.

What are the key properties of (2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide?

(2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide has a molecular weight of 836.98 g/mol, XLogP of -0.06, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 155802323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).