[(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate

C39H46Cl2F2N4O6 — CID 163924377

About [(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate

[(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate (PubChem CID 163924377) has the molecular formula C39H46Cl2F2N4O6 and a molecular weight of 775.72 g/mol. Its IUPAC name is [(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate
• PubChem CID: 163924377
• Molecular Formula: C39H46Cl2F2N4O6
• Molecular Weight: 775.72 g/mol
• Exact Mass: 774.28
• IUPAC Name: [(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate
• SMILES: C/N=C/[C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)N[C@@H](CNc2ccc(C(=O)O[C@H](C)OC(=O)N3CCOCC3)cc2OC)[C@@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C39H46Cl2F2N4O6/c1-23(53-37(49)47-14-16-51-17-15-47)52-36(48)24-10-13-30(32(18-24)50-6)45-21-31-34(26-8-7-9-28(41)35(26)43)39(22-44-5,33(46-31)20-38(2,3)4)27-12-11-25(40)19-29(27)42/h7-13,18-19,22-23,31,33-34,45-46H,14-17,20-21H2,1-6H3/b44-22+/t23-,31-,33-,34-,39-/m0/s1
• InChIKey: RDESIOJUDUBLRP-QOXWGDSOSA-N
• XLogP: 7.86
• TPSA: 110.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.72
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate?

The IUPAC name of [(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate (CID 163924377) is [(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate.

What is the SMILES notation for [(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate?

The canonical SMILES for [(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate is C/N=C/[C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)N[C@@H](CNc2ccc(C(=O)O[C@H](C)OC(=O)N3CCOCC3)cc2OC)[C@@H]1c1cccc(Cl)c1F.

What is the InChIKey of [(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate?

The InChIKey is RDESIOJUDUBLRP-QOXWGDSOSA-N. The full InChI is InChI=1S/C39H46Cl2F2N4O6/c1-23(53-37(49)47-14-16-51-17-15-47)52-36(48)24-10-13-30(32(18-24)50-6)45-21-31-34(26-8-7-9-28(41)35(26)43)39(22-44-5,33(46-31)20-38(2,3)4)27-12-11-25(40)19-29(27)42/h7-13,18-19,22-23,31,33-34,45-46H,14-17,20-21H2,1-6H3/b44-22+/t23-,31-,33-,34-,39-/m0/s1.

What are the key properties of [(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate?

[(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate has a molecular weight of 775.72 g/mol, XLogP of 7.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate is sourced from PubChem (CID 163924377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).