1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C39H54F2N4O3 — CID 58802670

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58802670) has the molecular formula C39H54F2N4O3 and a molecular weight of 664.88 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 58802670
• Molecular Formula: C39H54F2N4O3
• Molecular Weight: 664.88 g/mol
• Exact Mass: 664.42
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(CCCCN(C)C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)c1
• InChI: InChI=1S/C39H54F2N4O3/c1-6-15-45(16-7-2)39(48)33-20-29(12-9-10-17-44(4)5)19-32(24-33)38(47)43-36(23-31-21-34(40)25-35(41)22-31)37(46)27-42-26-30-14-11-13-28(8-3)18-30/h11,13-14,18-22,24-25,36-37,42,46H,6-10,12,15-17,23,26-27H2,1-5H3,(H,43,47)/t36-,37+/m0/s1
• InChIKey: SIFBUZVKSDYBGP-PQQNNWGCSA-N
• XLogP: 6.17
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.88
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58802670) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(CCCCN(C)C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)c1.

What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is SIFBUZVKSDYBGP-PQQNNWGCSA-N. The full InChI is InChI=1S/C39H54F2N4O3/c1-6-15-45(16-7-2)39(48)33-20-29(12-9-10-17-44(4)5)19-32(24-33)38(47)43-36(23-31-21-34(40)25-35(41)22-31)37(46)27-42-26-30-14-11-13-28(8-3)18-30/h11,13-14,18-22,24-25,36-37,42,46H,6-10,12,15-17,23,26-27H2,1-5H3,(H,43,47)/t36-,37+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 664.88 g/mol, XLogP of 6.17, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58802670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).