(3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

C28H41N5O6 — CID 135119016

About (3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

(3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (PubChem CID 135119016) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is (3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.

Molecular Properties

• Compound Name: (3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
• PubChem CID: 135119016
• Molecular Formula: C28H41N5O6
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.31
• IUPAC Name: (3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
• SMILES: COCCC(=O)N1CC(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C1
• InChI: InChI=1S/C28H41N5O6/c1-18(2)25-27(37)30-21(15-20-9-6-5-7-10-20)16-32(24(35)12-14-39-4)17-23(34)29-19(3)28(38)33-13-8-11-22(33)26(36)31-25/h5-7,9-10,18-19,21-22,25H,8,11-17H2,1-4H3,(H,29,34)(H,30,37)(H,31,36)/t19-,21-,22+,25-/m0/s1
• InChIKey: LUTPVBODOXZSQG-ZNNUDVHBSA-N
• XLogP: 0.23
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

The IUPAC name of (3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (CID 135119016) is (3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.

What is the SMILES notation for (3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

The canonical SMILES for (3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is COCCC(=O)N1CC(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C1.

What is the InChIKey of (3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

The InChIKey is LUTPVBODOXZSQG-ZNNUDVHBSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-18(2)25-27(37)30-21(15-20-9-6-5-7-10-20)16-32(24(35)12-14-39-4)17-23(34)29-19(3)28(38)33-13-8-11-22(33)26(36)31-25/h5-7,9-10,18-19,21-22,25H,8,11-17H2,1-4H3,(H,29,34)(H,30,37)(H,31,36)/t19-,21-,22+,25-/m0/s1.

What are the key properties of (3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

(3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone has a molecular weight of 543.67 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 135119016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).