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

C30H38N6O5 — CID 135091715

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

(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (PubChem CID 135091715) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-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-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
• PubChem CID: 135091715
• Molecular Formula: C30H38N6O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.29
• IUPAC Name: (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
• SMILES: CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)CN(C(=O)c2ccncc2)C[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C30H38N6O5/c1-19(2)26-28(39)33-23(16-21-8-5-4-6-9-21)17-35(30(41)22-11-13-31-14-12-22)18-25(37)32-20(3)29(40)36-15-7-10-24(36)27(38)34-26/h4-6,8-9,11-14,19-20,23-24,26H,7,10,15-18H2,1-3H3,(H,32,37)(H,33,39)(H,34,38)/t20-,23-,24+,26-/m0/s1
• InChIKey: TYJVBKIONNHALS-WBWGFTFRSA-N
• XLogP: 0.90
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	0.90
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-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-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-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (CID 135091715) is (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-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-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-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-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)CN(C(=O)c2ccncc2)C[C@H](Cc2ccccc2)NC1=O.

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

The InChIKey is TYJVBKIONNHALS-WBWGFTFRSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-19(2)26-28(39)33-23(16-21-8-5-4-6-9-21)17-35(30(41)22-11-13-31-14-12-22)18-25(37)32-20(3)29(40)36-15-7-10-24(36)27(38)34-26/h4-6,8-9,11-14,19-20,23-24,26H,7,10,15-18H2,1-3H3,(H,32,37)(H,33,39)(H,34,38)/t20-,23-,24+,26-/m0/s1.

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

(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone has a molecular weight of 562.67 g/mol, XLogP of 0.90, 4 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-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 135091715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).