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

C33H42F2N4O3 — CID 10076939

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

1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10076939) has the molecular formula C33H42F2N4O3 and a molecular weight of 580.72 g/mol. Its IUPAC name is 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 10076939
• Molecular Formula: C33H42F2N4O3
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.32
• IUPAC Name: 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(4-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(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(N)COCc2cc(CC)ccn2)c1
• InChI: InChI=1S/C33H42F2N4O3/c1-5-10-39(11-6-2)33(41)26-13-22(4)12-25(18-26)32(40)38-31(17-24-14-27(34)19-28(35)15-24)30(36)21-42-20-29-16-23(7-3)8-9-37-29/h8-9,12-16,18-19,30-31H,5-7,10-11,17,20-21,36H2,1-4H3,(H,38,40)/t30?,31-/m0/s1
• InChIKey: ZIGWHFPGZRRHNK-FLDQDSGZSA-N
• XLogP: 5.38
• TPSA: 97.55 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	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10076939) is 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(4-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(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(N)COCc2cc(CC)ccn2)c1.

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

The InChIKey is ZIGWHFPGZRRHNK-FLDQDSGZSA-N. The full InChI is InChI=1S/C33H42F2N4O3/c1-5-10-39(11-6-2)33(41)26-13-22(4)12-25(18-26)32(40)38-31(17-24-14-27(34)19-28(35)15-24)30(36)21-42-20-29-16-23(7-3)8-9-37-29/h8-9,12-16,18-19,30-31H,5-7,10-11,17,20-21,36H2,1-4H3,(H,38,40)/t30?,31-/m0/s1.

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

1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(4-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 5.38, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10076939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).