(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

C33H40N6O6 — CID 131920572

About (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (PubChem CID 131920572) has the molecular formula C33H40N6O6 and a molecular weight of 616.72 g/mol. Its IUPAC name is (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.

Molecular Properties

• Compound Name: (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
• PubChem CID: 131920572
• Molecular Formula: C33H40N6O6
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.30
• IUPAC Name: (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)c2cc3ccccc3[nH]2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C33H40N6O6/c1-3-20(2)29-33(45)39-18-23(40)17-27(39)31(43)36-25(15-21-9-5-4-6-10-21)30(42)34-13-14-38(19-28(41)37-29)32(44)26-16-22-11-7-8-12-24(22)35-26/h4-12,16,20,23,25,27,29,35,40H,3,13-15,17-19H2,1-2H3,(H,34,42)(H,36,43)(H,37,41)/t20-,23+,25-,27-,29-/m0/s1
• InChIKey: BTLXQTBBVNKCQI-PXCAUKLHSA-N
• XLogP: 0.96
• TPSA: 163.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

The IUPAC name of (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (CID 131920572) is (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.

What is the SMILES notation for (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

The canonical SMILES for (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)c2cc3ccccc3[nH]2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

The InChIKey is BTLXQTBBVNKCQI-PXCAUKLHSA-N. The full InChI is InChI=1S/C33H40N6O6/c1-3-20(2)29-33(45)39-18-23(40)17-27(39)31(43)36-25(15-21-9-5-4-6-10-21)30(42)34-13-14-38(19-28(41)37-29)32(44)26-16-22-11-7-8-12-24(22)35-26/h4-12,16,20,23,25,27,29,35,40H,3,13-15,17-19H2,1-2H3,(H,34,42)(H,36,43)(H,37,41)/t20-,23+,25-,27-,29-/m0/s1.

What are the key properties of (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone has a molecular weight of 616.72 g/mol, XLogP of 0.96, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 131920572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).