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

C33H40F2N4O4 — CID 68837118

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

1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68837118) has the molecular formula C33H40F2N4O4 and a molecular weight of 594.70 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68837118
• Molecular Formula: C33H40F2N4O4
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.30
• IUPAC Name: 1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(C(N)=O)c2)c1
• InChI: InChI=1S/C33H40F2N4O4/c1-4-9-39(10-5-2)33(43)26-12-21(3)11-25(17-26)32(42)38-29(16-23-14-27(34)18-28(35)15-23)30(40)20-37-19-22-7-6-8-24(13-22)31(36)41/h6-8,11-15,17-18,29-30,37,40H,4-5,9-10,16,19-20H2,1-3H3,(H2,36,41)(H,38,42)/t29-,30+/m0/s1
• InChIKey: YYGSNXQAVKBWMO-XZWHSSHBSA-N
• XLogP: 4.13
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68837118) is 1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

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

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

The InChIKey is YYGSNXQAVKBWMO-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H40F2N4O4/c1-4-9-39(10-5-2)33(43)26-12-21(3)11-25(17-26)32(42)38-29(16-23-14-27(34)18-28(35)15-23)30(40)20-37-19-22-7-6-8-24(13-22)31(36)41/h6-8,11-15,17-18,29-30,37,40H,4-5,9-10,16,19-20H2,1-3H3,(H2,36,41)(H,38,42)/t29-,30+/m0/s1.

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

1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 594.70 g/mol, XLogP of 4.13, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68837118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).