[(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C40H46ClF2N3O4 — CID 58998847

About [(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 58998847) has the molecular formula C40H46ClF2N3O4 and a molecular weight of 706.27 g/mol. Its IUPAC name is [(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
• PubChem CID: 58998847
• Molecular Formula: C40H46ClF2N3O4
• Molecular Weight: 706.27 g/mol
• Exact Mass: 705.31
• IUPAC Name: [(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCCc2ccc(OCc3cccc(Cl)c3)cc2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C40H46ClF2N3O4/c1-4-15-46(16-5-2)39(47)31-17-27(3)18-32(23-31)40(48)50-38(37(44)22-30-20-34(42)24-35(43)21-30)25-45-14-13-28-9-11-36(12-10-28)49-26-29-7-6-8-33(41)19-29/h6-12,17-21,23-24,37-38,45H,4-5,13-16,22,25-26,44H2,1-3H3/t37-,38+/m0/s1
• InChIKey: TXDKWFIIBHFHQM-QPPIDDCLSA-N
• XLogP: 7.70
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.27
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?

The IUPAC name of [(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 58998847) is [(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

What is the SMILES notation for [(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?

The canonical SMILES for [(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCCc2ccc(OCc3cccc(Cl)c3)cc2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of [(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?

The InChIKey is TXDKWFIIBHFHQM-QPPIDDCLSA-N. The full InChI is InChI=1S/C40H46ClF2N3O4/c1-4-15-46(16-5-2)39(47)31-17-27(3)18-32(23-31)40(48)50-38(37(44)22-30-20-34(42)24-35(43)21-30)25-45-14-13-28-9-11-36(12-10-28)49-26-29-7-6-8-33(41)19-29/h6-12,17-21,23-24,37-38,45H,4-5,13-16,22,25-26,44H2,1-3H3/t37-,38+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?

[(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 706.27 g/mol, XLogP of 7.70, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 58998847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).