(3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone

C39H61N5O8 — CID 142105784

About (3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone

(3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone (PubChem CID 142105784) has the molecular formula C39H61N5O8 and a molecular weight of 727.94 g/mol. Its IUPAC name is (3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone.

Molecular Properties

• Compound Name: (3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone
• PubChem CID: 142105784
• Molecular Formula: C39H61N5O8
• Molecular Weight: 727.94 g/mol
• Exact Mass: 727.45
• IUPAC Name: (3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone
• SMILES: CC[C@H](C)[C@@H]1CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)CC(=O)N1
• InChI: InChI=1S/C39H61N5O8/c1-10-25(6)29-17-18-33(45)42-35(24(4)5)36(47)41-30(20-23(2)3)37(48)44-19-11-12-31(44)38(49)43(8)32(22-27-13-15-28(51-9)16-14-27)39(50)52-26(7)21-34(46)40-29/h13-16,23-26,29-32,35H,10-12,17-22H2,1-9H3,(H,40,46)(H,41,47)(H,42,45)/t25-,26+,29-,30-,31-,32-,35-/m0/s1
• InChIKey: VSXONGCUTZDGOU-XQCSZQONSA-N
• XLogP: 3.37
• TPSA: 163.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.94
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone?

The IUPAC name of (3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone (CID 142105784) is (3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone.

What is the SMILES notation for (3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone?

The canonical SMILES for (3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone is CC[C@H](C)[C@@H]1CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)CC(=O)N1.

What is the InChIKey of (3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone?

The InChIKey is VSXONGCUTZDGOU-XQCSZQONSA-N. The full InChI is InChI=1S/C39H61N5O8/c1-10-25(6)29-17-18-33(45)42-35(24(4)5)36(47)41-30(20-23(2)3)37(48)44-19-11-12-31(44)38(49)43(8)32(22-27-13-15-28(51-9)16-14-27)39(50)52-26(7)21-34(46)40-29/h13-16,23-26,29-32,35H,10-12,17-22H2,1-9H3,(H,40,46)(H,41,47)(H,42,45)/t25-,26+,29-,30-,31-,32-,35-/m0/s1.

What are the key properties of (3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone?

(3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone has a molecular weight of 727.94 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone is sourced from PubChem (CID 142105784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).