1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-[[[1-(3-ethynylphenyl)cyclopropyl]amino]methyl]-4-oxobutan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C39H40F2N4O4 — CID 142872418

About 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-[[[1-(3-ethynylphenyl)cyclopropyl]amino]methyl]-4-oxobutan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-[[[1-(3-ethynylphenyl)cyclopropyl]amino]methyl]-4-oxobutan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 142872418) has the molecular formula C39H40F2N4O4 and a molecular weight of 666.77 g/mol. Its IUPAC name is 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-[[[1-(3-ethynylphenyl)cyclopropyl]amino]methyl]-4-oxobutan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-[[[1-(3-ethynylphenyl)cyclopropyl]amino]methyl]-4-oxobutan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 142872418
• Molecular Formula: C39H40F2N4O4
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.30
• IUPAC Name: 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-[[[1-(3-ethynylphenyl)cyclopropyl]amino]methyl]-4-oxobutan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: C#Cc1cccc(C2(NC[C@H](C=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3cc(C(=O)N(CCC)CCC)cc(-c4ncco4)c3)CC2)c1
• InChI: InChI=1S/C39H40F2N4O4/c1-4-13-45(14-5-2)38(48)30-21-28(20-29(22-30)37-42-12-15-49-37)36(47)44-35(19-27-17-33(40)23-34(41)18-27)31(25-46)24-43-39(10-11-39)32-9-7-8-26(6-3)16-32/h3,7-9,12,15-18,20-23,25,31,35,43H,4-5,10-11,13-14,19,24H2,1-2H3,(H,44,47)/t31-,35+/m1/s1
• InChIKey: RCVYQQYFHFLYPI-NQVJXQQZSA-N
• XLogP: 6.30
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-[[[1-(3-ethynylphenyl)cyclopropyl]amino]methyl]-4-oxobutan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 142872418) is 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-[[[1-(3-ethynylphenyl)cyclopropyl]amino]methyl]-4-oxobutan-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,3S)-1-(3,5-difluorophenyl)-3-[[[1-(3-ethynylphenyl)cyclopropyl]amino]methyl]-4-oxobutan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-[[[1-(3-ethynylphenyl)cyclopropyl]amino]methyl]-4-oxobutan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is C#Cc1cccc(C2(NC[C@H](C=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3cc(C(=O)N(CCC)CCC)cc(-c4ncco4)c3)CC2)c1.

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

The InChIKey is RCVYQQYFHFLYPI-NQVJXQQZSA-N. The full InChI is InChI=1S/C39H40F2N4O4/c1-4-13-45(14-5-2)38(48)30-21-28(20-29(22-30)37-42-12-15-49-37)36(47)44-35(19-27-17-33(40)23-34(41)18-27)31(25-46)24-43-39(10-11-39)32-9-7-8-26(6-3)16-32/h3,7-9,12,15-18,20-23,25,31,35,43H,4-5,10-11,13-14,19,24H2,1-2H3,(H,44,47)/t31-,35+/m1/s1.

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

1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-[[[1-(3-ethynylphenyl)cyclopropyl]amino]methyl]-4-oxobutan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 666.77 g/mol, XLogP of 6.30, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-[[[1-(3-ethynylphenyl)cyclopropyl]amino]methyl]-4-oxobutan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 142872418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).