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

C43H63N7O8 — CID 127049373

About (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,7,13-trimethyl-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]-3,7,13-trimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide (PubChem CID 127049373) has the molecular formula C43H63N7O8 and a molecular weight of 806.02 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]-3,7,13-trimethyl-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]-3,7,13-trimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
• PubChem CID: 127049373
• Molecular Formula: C43H63N7O8
• Molecular Weight: 806.02 g/mol
• Exact Mass: 805.47
• IUPAC Name: (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,7,13-trimethyl-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)[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/C43H63N7O8/c1-25(2)22-33-39(55)45-31(23-29-17-19-30(52)20-18-29)41(57)48(8)34(24-28-14-11-10-12-15-28)38(54)44-26(3)36(40(56)47-43(5,6)7)50-21-13-16-32(50)37(53)46-35(27(4)51)42(58)49(33)9/h10-12,14-15,17-20,25-27,31-36,51-52H,13,16,21-24H2,1-9H3,(H,44,54)(H,45,55)(H,46,53)(H,47,56)/t26-,27+,31+,32-,33+,34-,35-,36-/m0/s1
• InChIKey: KNXLYTVFLBCZEI-UTSIAXRKSA-N
• XLogP: 1.49
• TPSA: 200.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.02
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	6
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]-3,7,13-trimethyl-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]-3,7,13-trimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide (CID 127049373) is (2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,7,13-trimethyl-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]-3,7,13-trimethyl-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]-3,7,13-trimethyl-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)[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]-3,7,13-trimethyl-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 KNXLYTVFLBCZEI-UTSIAXRKSA-N. The full InChI is InChI=1S/C43H63N7O8/c1-25(2)22-33-39(55)45-31(23-29-17-19-30(52)20-18-29)41(57)48(8)34(24-28-14-11-10-12-15-28)38(54)44-26(3)36(40(56)47-43(5,6)7)50-21-13-16-32(50)37(53)46-35(27(4)51)42(58)49(33)9/h10-12,14-15,17-20,25-27,31-36,51-52H,13,16,21-24H2,1-9H3,(H,44,54)(H,45,55)(H,46,53)(H,47,56)/t26-,27+,31+,32-,33+,34-,35-,36-/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]-3,7,13-trimethyl-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]-3,7,13-trimethyl-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 806.02 g/mol, XLogP of 1.49, 8 rotatable bonds, 6 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]-3,7,13-trimethyl-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 127049373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).