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

C33H44N6O5 — CID 135110543

About (3S,9S,12S,15R)-9-benzyl-7-[3-(dimethylamino)benzoyl]-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-(dimethylamino)benzoyl]-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (PubChem CID 135110543) has the molecular formula C33H44N6O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is (3S,9S,12S,15R)-9-benzyl-7-[3-(dimethylamino)benzoyl]-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-(dimethylamino)benzoyl]-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
• PubChem CID: 135110543
• Molecular Formula: C33H44N6O5
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.34
• IUPAC Name: (3S,9S,12S,15R)-9-benzyl-7-[3-(dimethylamino)benzoyl]-3-methyl-12-propan-2-yl-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)c2cccc(N(C)C)c2)C[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C33H44N6O5/c1-21(2)29-31(42)35-25(17-23-11-7-6-8-12-23)19-38(33(44)24-13-9-14-26(18-24)37(4)5)20-28(40)34-22(3)32(43)39-16-10-15-27(39)30(41)36-29/h6-9,11-14,18,21-22,25,27,29H,10,15-17,19-20H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)/t22-,25-,27+,29-/m0/s1
• InChIKey: LEYMDRKZYQCJAE-ADFUGTLUSA-N
• XLogP: 1.57
• TPSA: 131.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	1.57
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-(dimethylamino)benzoyl]-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-(dimethylamino)benzoyl]-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (CID 135110543) is (3S,9S,12S,15R)-9-benzyl-7-[3-(dimethylamino)benzoyl]-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-(dimethylamino)benzoyl]-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-(dimethylamino)benzoyl]-3-methyl-12-propan-2-yl-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)c2cccc(N(C)C)c2)C[C@H](Cc2ccccc2)NC1=O.

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

The InChIKey is LEYMDRKZYQCJAE-ADFUGTLUSA-N. The full InChI is InChI=1S/C33H44N6O5/c1-21(2)29-31(42)35-25(17-23-11-7-6-8-12-23)19-38(33(44)24-13-9-14-26(18-24)37(4)5)20-28(40)34-22(3)32(43)39-16-10-15-27(39)30(41)36-29/h6-9,11-14,18,21-22,25,27,29H,10,15-17,19-20H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)/t22-,25-,27+,29-/m0/s1.

What are the key properties of (3S,9S,12S,15R)-9-benzyl-7-[3-(dimethylamino)benzoyl]-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-(dimethylamino)benzoyl]-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 604.75 g/mol, XLogP of 1.57, 5 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-(dimethylamino)benzoyl]-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 135110543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).