benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C34H48F2N4O6 — CID 168976256

About benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 168976256) has the molecular formula C34H48F2N4O6 and a molecular weight of 646.78 g/mol. Its IUPAC name is benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 168976256
• Molecular Formula: C34H48F2N4O6
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.35
• IUPAC Name: benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CC(F)(F)CC[C@H](NC(=O)[C@@H]1[C@@H](C2CCCCC2)CCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(=O)C(N)=O
• InChI: InChI=1S/C34H48F2N4O6/c1-34(35,36)19-17-26(29(41)30(37)42)38-31(43)28-25(23-13-7-3-8-14-23)18-20-40(28)32(44)27(24-15-9-4-10-16-24)39-33(45)46-21-22-11-5-2-6-12-22/h2,5-6,11-12,23-28H,3-4,7-10,13-21H2,1H3,(H2,37,42)(H,38,43)(H,39,45)/t25-,26+,27+,28+/m1/s1
• InChIKey: ZPQAIVPVAROPHG-UNFRKHOWSA-N
• XLogP: 4.63
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 168976256) is benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(F)(F)CC[C@H](NC(=O)[C@@H]1[C@@H](C2CCCCC2)CCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(=O)C(N)=O.

What is the InChIKey of benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is ZPQAIVPVAROPHG-UNFRKHOWSA-N. The full InChI is InChI=1S/C34H48F2N4O6/c1-34(35,36)19-17-26(29(41)30(37)42)38-31(43)28-25(23-13-7-3-8-14-23)18-20-40(28)32(44)27(24-15-9-4-10-16-24)39-33(45)46-21-22-11-5-2-6-12-22/h2,5-6,11-12,23-28H,3-4,7-10,13-21H2,1H3,(H2,37,42)(H,38,43)(H,39,45)/t25-,26+,27+,28+/m1/s1.

What are the key properties of benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 646.78 g/mol, XLogP of 4.63, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 168976256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).