3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide

C36H43F2N3O3 — CID 154452515

About 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide

3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (PubChem CID 154452515) has the molecular formula C36H43F2N3O3 and a molecular weight of 603.75 g/mol. Its IUPAC name is 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• PubChem CID: 154452515
• Molecular Formula: C36H43F2N3O3
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.33
• IUPAC Name: 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• SMILES: CC#Cc1cc(C(=O)NCCC)cc(C(=O)N(CCC)[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)c1
• InChI: InChI=1S/C36H43F2N3O3/c1-5-10-26-16-29(35(43)40-13-6-2)21-30(17-26)36(44)41(14-7-3)33(20-28-18-31(37)22-32(38)19-28)34(42)24-39-23-27-12-9-11-25(8-4)15-27/h9,11-12,15-19,21-22,33-34,39,42H,6-8,13-14,20,23-24H2,1-4H3,(H,40,43)/t33-,34+/m0/s1
• InChIKey: WLIZZEACKBKBCJ-SZAHLOSFSA-N
• XLogP: 5.65
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (CID 154452515) is 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is CC#Cc1cc(C(=O)NCCC)cc(C(=O)N(CCC)[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)c1.

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

The InChIKey is WLIZZEACKBKBCJ-SZAHLOSFSA-N. The full InChI is InChI=1S/C36H43F2N3O3/c1-5-10-26-16-29(35(43)40-13-6-2)21-30(17-26)36(44)41(14-7-3)33(20-28-18-31(37)22-32(38)19-28)34(42)24-39-23-27-12-9-11-25(8-4)15-27/h9,11-12,15-19,21-22,33-34,39,42H,6-8,13-14,20,23-24H2,1-4H3,(H,40,43)/t33-,34+/m0/s1.

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

3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide has a molecular weight of 603.75 g/mol, XLogP of 5.65, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 154452515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).