(3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid

C35H43FN4O5 — CID 91240343

About (3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 91240343) has the molecular formula C35H43FN4O5 and a molecular weight of 618.75 g/mol. Its IUPAC name is (3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 91240343
• Molecular Formula: C35H43FN4O5
• Molecular Weight: 618.75 g/mol
• Exact Mass: 618.32
• IUPAC Name: (3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cc(NC(=O)NCCN(C)C)ccc1-2
• InChI: InChI=1S/C35H43FN4O5/c1-21(2)33-30(15-13-26(41)19-27(42)20-31(43)44)32(22-8-10-24(36)11-9-22)29-7-5-6-23-18-25(12-14-28(23)34(29)39-33)38-35(45)37-16-17-40(3)4/h8-15,18,21,26-27,41-42H,5-7,16-17,19-20H2,1-4H3,(H,43,44)(H2,37,38,45)/t26-,27-/m1/s1
• InChIKey: JEPIKNQAFIQBBV-KAYWLYCHSA-N
• XLogP: 5.45
• TPSA: 135.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 91240343) is (3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cc(NC(=O)NCCN(C)C)ccc1-2.

What is the InChIKey of (3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is JEPIKNQAFIQBBV-KAYWLYCHSA-N. The full InChI is InChI=1S/C35H43FN4O5/c1-21(2)33-30(15-13-26(41)19-27(42)20-31(43)44)32(22-8-10-24(36)11-9-22)29-7-5-6-23-18-25(12-14-28(23)34(29)39-33)38-35(45)37-16-17-40(3)4/h8-15,18,21,26-27,41-42H,5-7,16-17,19-20H2,1-4H3,(H,43,44)(H2,37,38,45)/t26-,27-/m1/s1.

What are the key properties of (3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?

(3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 618.75 g/mol, XLogP of 5.45, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-7-[13-[2-(dimethylamino)ethylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 91240343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).