(2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-2-(3-methyl-2-oxobutyl)pentanediamide

C48H74N6O12 — CID 148611665

About (2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-2-(3-methyl-2-oxobutyl)pentanediamide

(2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-2-(3-methyl-2-oxobutyl)pentanediamide (PubChem CID 148611665) has the molecular formula C48H74N6O12 and a molecular weight of 927.15 g/mol. Its IUPAC name is (2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-2-(3-methyl-2-oxobutyl)pentanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-2-(3-methyl-2-oxobutyl)pentanediamide
• PubChem CID: 148611665
• Molecular Formula: C48H74N6O12
• Molecular Weight: 927.15 g/mol
• Exact Mass: 926.54
• IUPAC Name: (2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-2-(3-methyl-2-oxobutyl)pentanediamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)CC(=O)C(C)C)[C@@H](C)OC1=O
• InChI: InChI=1S/C48H74N6O12/c1-11-27(7)40-48(65)66-29(9)41(52-43(60)31(15-19-38(49)58)23-36(56)26(5)6)45(62)50-34(21-25(3)4)37(57)24-32-16-20-39(59)54(46(32)63)42(28(8)12-2)47(64)53(10)35(44(61)51-40)22-30-13-17-33(55)18-14-30/h13-14,17-18,25-29,31-32,34-35,39-42,55,59H,11-12,15-16,19-24H2,1-10H3,(H2,49,58)(H,50,62)(H,51,61)(H,52,60)/t27-,28-,29+,31+,32+,34-,35-,39+,40-,41-,42-/m0/s1
• InChIKey: NEMMLAMKNJPELE-JHZMUJNUSA-N
• XLogP: 2.68
• TPSA: 271.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.15
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-2-(3-methyl-2-oxobutyl)pentanediamide (CID 148611665) is (2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-2-(3-methyl-2-oxobutyl)pentanediamide.

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

The canonical SMILES for (2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-2-(3-methyl-2-oxobutyl)pentanediamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)CC(=O)C(C)C)[C@@H](C)OC1=O.

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

The InChIKey is NEMMLAMKNJPELE-JHZMUJNUSA-N. The full InChI is InChI=1S/C48H74N6O12/c1-11-27(7)40-48(65)66-29(9)41(52-43(60)31(15-19-38(49)58)23-36(56)26(5)6)45(62)50-34(21-25(3)4)37(57)24-32-16-20-39(59)54(46(32)63)42(28(8)12-2)47(64)53(10)35(44(61)51-40)22-30-13-17-33(55)18-14-30/h13-14,17-18,25-29,31-32,34-35,39-42,55,59H,11-12,15-16,19-24H2,1-10H3,(H2,49,58)(H,50,62)(H,51,61)(H,52,60)/t27-,28-,29+,31+,32+,34-,35-,39+,40-,41-,42-/m0/s1.

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

(2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-2-(3-methyl-2-oxobutyl)pentanediamide has a molecular weight of 927.15 g/mol, XLogP of 2.68, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-2-(3-methyl-2-oxobutyl)pentanediamide is sourced from PubChem (CID 148611665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).