[(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate

C45H44ClF2N5O8 — CID 123950676

About [(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate

[(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate (PubChem CID 123950676) has the molecular formula C45H44ClF2N5O8 and a molecular weight of 856.32 g/mol. Its IUPAC name is [(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate
• PubChem CID: 123950676
• Molecular Formula: C45H44ClF2N5O8
• Molecular Weight: 856.32 g/mol
• Exact Mass: 855.28
• IUPAC Name: [(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate
• SMILES: CO[C@H]1[C@@H](C(=O)OCC[C@@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2cc(C(C)=O)c3ccccc32)c2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3ccccc32)C[C@@H]1F
• InChI: InChI=1S/C45H44ClF2N5O8/c1-24(54)30-19-50(35-13-6-4-9-27(30)35)22-39(56)52-21-33(47)43(60-3)42(52)45(59)61-16-15-34(29-11-8-12-32(46)41(29)48)49-44(58)38-18-26-17-37(26)53(38)40(57)23-51-20-31(25(2)55)28-10-5-7-14-36(28)51/h4-14,19-20,26,33-34,37-38,42-43H,15-18,21-23H2,1-3H3,(H,49,58)/t26-,33+,34-,37-,38+,42+,43-/m1/s1
• InChIKey: NSEGVPLYDAMXET-AZWFMTSVSA-N
• XLogP: 5.84
• TPSA: 149.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.32
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate?

The IUPAC name of [(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate (CID 123950676) is [(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate.

What is the SMILES notation for [(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate?

The canonical SMILES for [(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate is CO[C@H]1[C@@H](C(=O)OCC[C@@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2cc(C(C)=O)c3ccccc32)c2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3ccccc32)C[C@@H]1F.

What is the InChIKey of [(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate?

The InChIKey is NSEGVPLYDAMXET-AZWFMTSVSA-N. The full InChI is InChI=1S/C45H44ClF2N5O8/c1-24(54)30-19-50(35-13-6-4-9-27(30)35)22-39(56)52-21-33(47)43(60-3)42(52)45(59)61-16-15-34(29-11-8-12-32(46)41(29)48)49-44(58)38-18-26-17-37(26)53(38)40(57)23-51-20-31(25(2)55)28-10-5-7-14-36(28)51/h4-14,19-20,26,33-34,37-38,42-43H,15-18,21-23H2,1-3H3,(H,49,58)/t26-,33+,34-,37-,38+,42+,43-/m1/s1.

What are the key properties of [(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate?

[(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate has a molecular weight of 856.32 g/mol, XLogP of 5.84, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propyl] (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-3-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 123950676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).