tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate

C43H70N6O10 — CID 168752850

About tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate

tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate (PubChem CID 168752850) has the molecular formula C43H70N6O10 and a molecular weight of 831.06 g/mol. Its IUPAC name is tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate
• PubChem CID: 168752850
• Molecular Formula: C43H70N6O10
• Molecular Weight: 831.06 g/mol
• Exact Mass: 830.52
• IUPAC Name: tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)C[C@@H]1O
• InChI: InChI=1S/C43H70N6O10/c1-13-26(4)35-33(50)23-34(51)47-43(9,10)40(55)44-29(21-25(2)3)24-49-20-14-15-31(49)38(53)48(11)32(22-28-16-18-30(57-12)19-17-28)39(54)58-27(5)36(37(52)45-35)46-41(56)59-42(6,7)8/h16-19,25-27,29,31-33,35-36,50H,13-15,20-24H2,1-12H3,(H,44,55)(H,45,52)(H,46,56)(H,47,51)/t26-,27+,29-,31-,32-,33-,35+,36-/m0/s1
• InChIKey: HNJLFWFLMSLORB-MEOLPCEPSA-N
• XLogP: 3.08
• TPSA: 204.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.06
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate (CID 168752850) is tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)C[C@@H]1O.

What is the InChIKey of tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate?

The InChIKey is HNJLFWFLMSLORB-MEOLPCEPSA-N. The full InChI is InChI=1S/C43H70N6O10/c1-13-26(4)35-33(50)23-34(51)47-43(9,10)40(55)44-29(21-25(2)3)24-49-20-14-15-31(49)38(53)48(11)32(22-28-16-18-30(57-12)19-17-28)39(54)58-27(5)36(37(52)45-35)46-41(56)59-42(6,7)8/h16-19,25-27,29,31-33,35-36,50H,13-15,20-24H2,1-12H3,(H,44,55)(H,45,52)(H,46,56)(H,47,51)/t26-,27+,29-,31-,32-,33-,35+,36-/m0/s1.

What are the key properties of tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate?

tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate has a molecular weight of 831.06 g/mol, XLogP of 3.08, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-5,8,13,17,20-pentaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate is sourced from PubChem (CID 168752850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).