(4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C₂₀H₃₂F₂N₄O₅ — CID 169081621

About (4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

(4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 169081621) has the molecular formula C₂₀H₃₂F₂N₄O₅ and a molecular weight of 446.50 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 169081621
• Molecular Formula: C₂₀H₃₂F₂N₄O₅
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.23
• IUPAC Name: (4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O
• InChI: InChI=1S/C20H32F2N4O5/c1-11(2)9-15(26-19(30)31-13-3-6-20(21,22)7-4-13)18(29)25-14(16(23)27)10-12-5-8-24-17(12)28/h11-15H,3-10H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)(H,26,30)/t12-,14-,15-/m0/s1
• InChIKey: JMMXAKPKQIWIDV-QEJZJMRPSA-N
• XLogP: 1.20
• TPSA: 139.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of (4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 169081621) is (4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for (4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for (4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O.

What is the InChIKey of (4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is JMMXAKPKQIWIDV-QEJZJMRPSA-N. The full InChI is InChI=1S/C20H32F2N4O5/c1-11(2)9-15(26-19(30)31-13-3-6-20(21,22)7-4-13)18(29)25-14(16(23)27)10-12-5-8-24-17(12)28/h11-15H,3-10H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)(H,26,30)/t12-,14-,15-/m0/s1.

What are the key properties of (4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

(4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 446.50 g/mol, XLogP of 1.20, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 169081621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169081621 — identifiers, structure, computed properties (public domain)

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