(14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

C31H43N7O5S2 — CID 138382267

About (14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

(14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (PubChem CID 138382267) has the molecular formula C31H43N7O5S2 and a molecular weight of 657.86 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

Molecular Properties

• Compound Name: (14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• PubChem CID: 138382267
• Molecular Formula: C31H43N7O5S2
• Molecular Weight: 657.86 g/mol
• Exact Mass: 657.28
• IUPAC Name: (14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• SMILES: CCc1ccc(S(=O)(=O)N2CCCNC(=O)Cn3nc(C)nc3[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)CCC2)s1
• InChI: InChI=1S/C31H43N7O5S2/c1-5-24-14-15-28(44-24)45(42,43)37-17-9-13-26(39)34-25(19-23-11-7-6-8-12-23)31(41)35-29(21(2)3)30-33-22(4)36-38(30)20-27(40)32-16-10-18-37/h6-8,11-12,14-15,21,25,29H,5,9-10,13,16-20H2,1-4H3,(H,32,40)(H,34,39)(H,35,41)/t25-,29+/m1/s1
• InChIKey: OFHQFZAWOGKAPJ-IRPSRAIASA-N
• XLogP: 2.74
• TPSA: 155.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.86
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The IUPAC name of (14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (CID 138382267) is (14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

What is the SMILES notation for (14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The canonical SMILES for (14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is CCc1ccc(S(=O)(=O)N2CCCNC(=O)Cn3nc(C)nc3[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)CCC2)s1.

What is the InChIKey of (14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The InChIKey is OFHQFZAWOGKAPJ-IRPSRAIASA-N. The full InChI is InChI=1S/C31H43N7O5S2/c1-5-24-14-15-28(44-24)45(42,43)37-17-9-13-26(39)34-25(19-23-11-7-6-8-12-23)31(41)35-29(21(2)3)30-33-22(4)36-38(30)20-27(40)32-16-10-18-37/h6-8,11-12,14-15,21,25,29H,5,9-10,13,16-20H2,1-4H3,(H,32,40)(H,34,39)(H,35,41)/t25-,29+/m1/s1.

What are the key properties of (14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

(14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione has a molecular weight of 657.86 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is sourced from PubChem (CID 138382267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).