2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid

C35H37FN4O5S2 — CID 88584824

About 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid

2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid (PubChem CID 88584824) has the molecular formula C35H37FN4O5S2 and a molecular weight of 676.84 g/mol. Its IUPAC name is 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid
• PubChem CID: 88584824
• Molecular Formula: C35H37FN4O5S2
• Molecular Weight: 676.84 g/mol
• Exact Mass: 676.22
• IUPAC Name: 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid
• SMILES: CC(C(=O)O)[C@]1(C(=O)SCC#N)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)c(C(=O)SCC#N)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C35H37FN4O5S2/c1-19(30(42)43)35(32(45)47-13-11-38)9-8-25-23-6-4-21-14-27-20(16-33(21,2)29(23)28(41)17-34(25,35)3)18-39-40(27)22-5-7-26(36)24(15-22)31(44)46-12-10-37/h5,7,14-15,18-19,23,25,28-29,41H,4,6,8-9,12-13,16-17H2,1-3H3,(H,42,43)/t19?,23-,25-,28-,29+,33-,34-,35-/m0/s1
• InChIKey: BIBGOHRSXRPAJN-NSNWHXNTSA-N
• XLogP: 6.05
• TPSA: 157.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.84
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid?

The IUPAC name of 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid (CID 88584824) is 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid.

What is the SMILES notation for 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid?

The canonical SMILES for 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid is CC(C(=O)O)[C@]1(C(=O)SCC#N)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)c(C(=O)SCC#N)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid?

The InChIKey is BIBGOHRSXRPAJN-NSNWHXNTSA-N. The full InChI is InChI=1S/C35H37FN4O5S2/c1-19(30(42)43)35(32(45)47-13-11-38)9-8-25-23-6-4-21-14-27-20(16-33(21,2)29(23)28(41)17-34(25,35)3)18-39-40(27)22-5-7-26(36)24(15-22)31(44)46-12-10-37/h5,7,14-15,18-19,23,25,28-29,41H,4,6,8-9,12-13,16-17H2,1-3H3,(H,42,43)/t19?,23-,25-,28-,29+,33-,34-,35-/m0/s1.

What are the key properties of 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid?

2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid has a molecular weight of 676.84 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-[3-(cyanomethylsulfanylcarbonyl)-4-fluorophenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propanoic acid is sourced from PubChem (CID 88584824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).