(4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione

C34H37N5O4S — CID 169418211

About (4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione

(4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione (PubChem CID 169418211) has the molecular formula C34H37N5O4S and a molecular weight of 611.77 g/mol. Its IUPAC name is (4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione.

Molecular Properties

• Compound Name: (4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
• PubChem CID: 169418211
• Molecular Formula: C34H37N5O4S
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.26
• IUPAC Name: (4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
• SMILES: CC(C)[C@H]1NC(=O)c2cncc(c2)CCCNC(=O)CN(C(=O)c2csc3ccccc23)C[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C34H37N5O4S/c1-22(2)31-33(42)37-26(16-23-9-4-3-5-10-23)19-39(34(43)28-21-44-29-13-7-6-12-27(28)29)20-30(40)36-14-8-11-24-15-25(18-35-17-24)32(41)38-31/h3-7,9-10,12-13,15,17-18,21-22,26,31H,8,11,14,16,19-20H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)/t26-,31-/m1/s1
• InChIKey: SSIDQIYVMCGIED-MXBOTTGLSA-N
• XLogP: 3.98
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?

The IUPAC name of (4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione (CID 169418211) is (4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione.

What is the SMILES notation for (4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?

The canonical SMILES for (4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione is CC(C)[C@H]1NC(=O)c2cncc(c2)CCCNC(=O)CN(C(=O)c2csc3ccccc23)C[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?

The InChIKey is SSIDQIYVMCGIED-MXBOTTGLSA-N. The full InChI is InChI=1S/C34H37N5O4S/c1-22(2)31-33(42)37-26(16-23-9-4-3-5-10-23)19-39(34(43)28-21-44-29-13-7-6-12-27(28)29)20-30(40)36-14-8-11-24-15-25(18-35-17-24)32(41)38-31/h3-7,9-10,12-13,15,17-18,21-22,26,31H,8,11,14,16,19-20H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)/t26-,31-/m1/s1.

What are the key properties of (4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?

(4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione has a molecular weight of 611.77 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione is sourced from PubChem (CID 169418211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).