2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H42F2N4O3 — CID 142873892

About 2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 142873892) has the molecular formula C33H42F2N4O3 and a molecular weight of 580.72 g/mol. Its IUPAC name is 2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 142873892
• Molecular Formula: C33H42F2N4O3
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.32
• IUPAC Name: 2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(N)=O)c1[C@H](Cc1cc(F)cc(F)c1)C(N)COCc1cccc(CC)n1
• InChI: InChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)33(41)29-14-21(4)13-28(32(37)40)31(29)27(17-22-15-23(34)18-24(35)16-22)30(36)20-42-19-26-10-8-9-25(7-3)38-26/h8-10,13-16,18,27,30H,5-7,11-12,17,19-20,36H2,1-4H3,(H2,37,40)/t27-,30?/m1/s1
• InChIKey: SSTYTVYZZOTWTL-NHQUYOMTSA-N
• XLogP: 5.46
• TPSA: 111.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 142873892) is 2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(N)=O)c1[C@H](Cc1cc(F)cc(F)c1)C(N)COCc1cccc(CC)n1.

What is the InChIKey of 2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is SSTYTVYZZOTWTL-NHQUYOMTSA-N. The full InChI is InChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)33(41)29-14-21(4)13-28(32(37)40)31(29)27(17-22-15-23(34)18-24(35)16-22)30(36)20-42-19-26-10-8-9-25(7-3)38-26/h8-10,13-16,18,27,30H,5-7,11-12,17,19-20,36H2,1-4H3,(H2,37,40)/t27-,30?/m1/s1.

What are the key properties of 2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 580.72 g/mol, XLogP of 5.46, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 142873892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).