[(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid

C31H43F2N3O6 — CID 69136028

About [(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid

[(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid (PubChem CID 69136028) has the molecular formula C31H43F2N3O6 and a molecular weight of 591.70 g/mol. Its IUPAC name is [(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 69136028
• Molecular Formula: C31H43F2N3O6
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.31
• IUPAC Name: [(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
• SMILES: CCCCC1(CC[C@@H](NC(=O)O)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)OCCO1
• InChI: InChI=1S/C31H43F2N3O6/c1-3-5-10-31(41-12-13-42-31)11-9-26(36-30(39)40)29(38)35-27(17-23-15-24(32)18-25(33)16-23)28(37)20-34-19-22-8-6-7-21(4-2)14-22/h6-8,14-16,18,26-28,34,36-37H,3-5,9-13,17,19-20H2,1-2H3,(H,35,38)(H,39,40)/t26-,27+,28+/m1/s1
• InChIKey: JMIONLAZDKMTBE-PKTNWEFCSA-N
• XLogP: 4.05
• TPSA: 129.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid (CID 69136028) is [(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid is CCCCC1(CC[C@@H](NC(=O)O)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)OCCO1.

What is the InChIKey of [(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is JMIONLAZDKMTBE-PKTNWEFCSA-N. The full InChI is InChI=1S/C31H43F2N3O6/c1-3-5-10-31(41-12-13-42-31)11-9-26(36-30(39)40)29(38)35-27(17-23-15-24(32)18-25(33)16-23)28(37)20-34-19-22-8-6-7-21(4-2)14-22/h6-8,14-16,18,26-28,34,36-37H,3-5,9-13,17,19-20H2,1-2H3,(H,35,38)(H,39,40)/t26-,27+,28+/m1/s1.

What are the key properties of [(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid?

[(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 591.70 g/mol, XLogP of 4.05, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 69136028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).