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

C29H41N5O6 — CID 131925513

About (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-7-(cyclobutanecarbonyl)-17-hydroxy-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]-7-(cyclobutanecarbonyl)-17-hydroxy-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (PubChem CID 131925513) has the molecular formula C29H41N5O6 and a molecular weight of 555.68 g/mol. Its IUPAC name is (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-7-(cyclobutanecarbonyl)-17-hydroxy-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]-7-(cyclobutanecarbonyl)-17-hydroxy-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
• PubChem CID: 131925513
• Molecular Formula: C29H41N5O6
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.31
• IUPAC Name: (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-7-(cyclobutanecarbonyl)-17-hydroxy-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)C2CCC2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C29H41N5O6/c1-3-18(2)25-29(40)34-16-21(35)15-23(34)27(38)31-22(14-19-8-5-4-6-9-19)26(37)30-12-13-33(17-24(36)32-25)28(39)20-10-7-11-20/h4-6,8-9,18,20-23,25,35H,3,7,10-17H2,1-2H3,(H,30,37)(H,31,38)(H,32,36)/t18-,21+,22-,23-,25-/m0/s1
• InChIKey: YLXGJFCYVLSSPN-CXFMNZHWSA-N
• XLogP: -0.03
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	4
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]-7-(cyclobutanecarbonyl)-17-hydroxy-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]-7-(cyclobutanecarbonyl)-17-hydroxy-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (CID 131925513) is (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-7-(cyclobutanecarbonyl)-17-hydroxy-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]-7-(cyclobutanecarbonyl)-17-hydroxy-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]-7-(cyclobutanecarbonyl)-17-hydroxy-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)C2CCC2)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]-7-(cyclobutanecarbonyl)-17-hydroxy-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

The InChIKey is YLXGJFCYVLSSPN-CXFMNZHWSA-N. The full InChI is InChI=1S/C29H41N5O6/c1-3-18(2)25-29(40)34-16-21(35)15-23(34)27(38)31-22(14-19-8-5-4-6-9-19)26(37)30-12-13-33(17-24(36)32-25)28(39)20-10-7-11-20/h4-6,8-9,18,20-23,25,35H,3,7,10-17H2,1-2H3,(H,30,37)(H,31,38)(H,32,36)/t18-,21+,22-,23-,25-/m0/s1.

What are the key properties of (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-7-(cyclobutanecarbonyl)-17-hydroxy-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]-7-(cyclobutanecarbonyl)-17-hydroxy-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone has a molecular weight of 555.68 g/mol, XLogP of -0.03, 5 rotatable bonds, 4 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]-7-(cyclobutanecarbonyl)-17-hydroxy-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 131925513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).