1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-(3-methylbutoxy)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H42F2N4O4 — CID 10008476

About 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-(3-methylbutoxy)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-(3-methylbutoxy)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10008476) has the molecular formula C32H42F2N4O4 and a molecular weight of 584.71 g/mol. Its IUPAC name is 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-(3-methylbutoxy)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-(3-methylbutoxy)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 10008476
• Molecular Formula: C32H42F2N4O4
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.32
• IUPAC Name: 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-(3-methylbutoxy)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(N)COCCC(C)C)cc(-c2ncco2)c1
• InChI: InChI=1S/C32H42F2N4O4/c1-5-9-38(10-6-2)32(40)25-17-23(16-24(18-25)31-36-8-12-42-31)30(39)37-29(28(35)20-41-11-7-21(3)4)15-22-13-26(33)19-27(34)14-22/h8,12-14,16-19,21,28-29H,5-7,9-11,15,20,35H2,1-4H3,(H,37,39)/t28?,29-/m0/s1
• InChIKey: VNNKAFNHVUWFNQ-XIJSCUBXSA-N
• XLogP: 5.61
• TPSA: 110.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-(3-methylbutoxy)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10008476) is 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-(3-methylbutoxy)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-(3-methylbutoxy)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(N)COCCC(C)C)cc(-c2ncco2)c1.

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

The InChIKey is VNNKAFNHVUWFNQ-XIJSCUBXSA-N. The full InChI is InChI=1S/C32H42F2N4O4/c1-5-9-38(10-6-2)32(40)25-17-23(16-24(18-25)31-36-8-12-42-31)30(39)37-29(28(35)20-41-11-7-21(3)4)15-22-13-26(33)19-27(34)14-22/h8,12-14,16-19,21,28-29H,5-7,9-11,15,20,35H2,1-4H3,(H,37,39)/t28?,29-/m0/s1.

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

1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-(3-methylbutoxy)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 584.71 g/mol, XLogP of 5.61, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-(3-methylbutoxy)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10008476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).