[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid

C30H42F3N3O4 — CID 69136230

About [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid

[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid (PubChem CID 69136230) has the molecular formula C30H42F3N3O4 and a molecular weight of 565.68 g/mol. Its IUPAC name is [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid
• PubChem CID: 69136230
• Molecular Formula: C30H42F3N3O4
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.31
• IUPAC Name: [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid
• SMILES: CCCCC(F)CC[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1)N(C)C(=O)O
• InChI: InChI=1S/C30H42F3N3O4/c1-4-6-10-23(31)11-12-27(36(3)30(39)40)29(38)35-26(16-22-14-24(32)17-25(33)15-22)28(37)19-34-18-21-9-7-8-20(5-2)13-21/h7-9,13-15,17,23,26-28,34,37H,4-6,10-12,16,18-19H2,1-3H3,(H,35,38)(H,39,40)/t23?,26-,27+,28+/m0/s1
• InChIKey: JPSSOHAPBISLJM-JVDAFKQZSA-N
• XLogP: 4.99
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid (CID 69136230) is [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid is CCCCC(F)CC[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1)N(C)C(=O)O.

What is the InChIKey of [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid?

The InChIKey is JPSSOHAPBISLJM-JVDAFKQZSA-N. The full InChI is InChI=1S/C30H42F3N3O4/c1-4-6-10-23(31)11-12-27(36(3)30(39)40)29(38)35-26(16-22-14-24(32)17-25(33)15-22)28(37)19-34-18-21-9-7-8-20(5-2)13-21/h7-9,13-15,17,23,26-28,34,37H,4-6,10-12,16,18-19H2,1-3H3,(H,35,38)(H,39,40)/t23?,26-,27+,28+/m0/s1.

What are the key properties of [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid?

[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid has a molecular weight of 565.68 g/mol, XLogP of 4.99, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 69136230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).