(2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide

C42H61N7O8 — CID 127049372

About (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide

(2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide (PubChem CID 127049372) has the molecular formula C42H61N7O8 and a molecular weight of 791.99 g/mol. Its IUPAC name is (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
• PubChem CID: 127049372
• Molecular Formula: C42H61N7O8
• Molecular Weight: 791.99 g/mol
• Exact Mass: 791.46
• IUPAC Name: (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
• SMILES: CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)[C@@H](C(=O)NC(C)(C)C)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C
• InChI: InChI=1S/C42H61N7O8/c1-24(2)21-33-39(55)45-31(23-28-16-18-29(51)19-17-28)37(53)44-30(22-27-13-10-9-11-14-27)36(52)43-25(3)35(40(56)47-42(5,6)7)49-20-12-15-32(49)38(54)46-34(26(4)50)41(57)48(33)8/h9-11,13-14,16-19,24-26,30-35,50-51H,12,15,20-23H2,1-8H3,(H,43,52)(H,44,53)(H,45,55)(H,46,54)(H,47,56)/t25-,26+,30-,31+,32-,33+,34-,35-/m0/s1
• InChIKey: FBXMIXRAUZKQTF-KVGFFFPBSA-N
• XLogP: 1.15
• TPSA: 209.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.99
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide?

The IUPAC name of (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide (CID 127049372) is (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide.

What is the SMILES notation for (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide?

The canonical SMILES for (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide is CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)[C@@H](C(=O)NC(C)(C)C)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C.

What is the InChIKey of (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide?

The InChIKey is FBXMIXRAUZKQTF-KVGFFFPBSA-N. The full InChI is InChI=1S/C42H61N7O8/c1-24(2)21-33-39(55)45-31(23-28-16-18-29(51)19-17-28)37(53)44-30(22-27-13-10-9-11-14-27)36(52)43-25(3)35(40(56)47-42(5,6)7)49-20-12-15-32(49)38(54)46-34(26(4)50)41(57)48(33)8/h9-11,13-14,16-19,24-26,30-35,50-51H,12,15,20-23H2,1-8H3,(H,43,52)(H,44,53)(H,45,55)(H,46,54)(H,47,56)/t25-,26+,30-,31+,32-,33+,34-,35-/m0/s1.

What are the key properties of (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide?

(2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide has a molecular weight of 791.99 g/mol, XLogP of 1.15, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide is sourced from PubChem (CID 127049372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).