(2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide

C30H41F2N3O5S — CID 142673205

About (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide

(2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide (PubChem CID 142673205) has the molecular formula C30H41F2N3O5S and a molecular weight of 593.74 g/mol. Its IUPAC name is (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide
• PubChem CID: 142673205
• Molecular Formula: C30H41F2N3O5S
• Molecular Weight: 593.74 g/mol
• Exact Mass: 593.27
• IUPAC Name: (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide
• SMILES: CCCC(CCC)S(=O)(=O)C[C@H](N=C=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C30H41F2N3O5S/c1-4-8-26(9-5-2)41(39,40)19-28(34-20-36)30(38)35-27(15-23-13-24(31)16-25(32)14-23)29(37)18-33-17-22-11-7-10-21(6-3)12-22/h7,10-14,16,26-29,33,37H,4-6,8-9,15,17-19H2,1-3H3,(H,35,38)/t27-,28-,29+/m0/s1
• InChIKey: CKFZNCVKQAQZLJ-YTCPBCGMSA-N
• XLogP: 3.79
• TPSA: 124.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide?

The IUPAC name of (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide (CID 142673205) is (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide.

What is the SMILES notation for (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide?

The canonical SMILES for (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide is CCCC(CCC)S(=O)(=O)C[C@H](N=C=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

What is the InChIKey of (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide?

The InChIKey is CKFZNCVKQAQZLJ-YTCPBCGMSA-N. The full InChI is InChI=1S/C30H41F2N3O5S/c1-4-8-26(9-5-2)41(39,40)19-28(34-20-36)30(38)35-27(15-23-13-24(31)16-25(32)14-23)29(37)18-33-17-22-11-7-10-21(6-3)12-22/h7,10-14,16,26-29,33,37H,4-6,8-9,15,17-19H2,1-3H3,(H,35,38)/t27-,28-,29+/m0/s1.

What are the key properties of (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide?

(2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide has a molecular weight of 593.74 g/mol, XLogP of 3.79, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide is sourced from PubChem (CID 142673205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).