benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C25H34F2N4O6 — CID 10815914

IUPACbenzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(N)=O)C(C)C
InChIInChI=1S/C25H34F2N4O6/c1-14(2)18(20(32)25(26,27)23(28)35)29-21(33)17-11-8-12-31(17)22(34)19(15(3)4)30-24(36)37-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13H2,1-4H3,(H2,28,35)(H,29,33)(H,30,36)/t17-,18-,19-/m0/s1
InChIKeyQKAOQHIHNMIAQQ-FHWLQOOXSA-N
MW524.57 g/mol
LogP1.76
Rot. Bonds11

About benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10815914) has the molecular formula C25H34F2N4O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10815914
Molecular FormulaC25H34F2N4O6
Molecular Weight524.57 g/mol
Exact Mass524.24
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(N)=O)C(C)C
InChIInChI=1S/C25H34F2N4O6/c1-14(2)18(20(32)25(26,27)23(28)35)29-21(33)17-11-8-12-31(17)22(34)19(15(3)4)30-24(36)37-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13H2,1-4H3,(H2,28,35)(H,29,33)(H,30,36)/t17-,18-,19-/m0/s1
InChIKeyQKAOQHIHNMIAQQ-FHWLQOOXSA-N
XLogP1.76
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10815914) is benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(N)=O)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QKAOQHIHNMIAQQ-FHWLQOOXSA-N. The full InChI is InChI=1S/C25H34F2N4O6/c1-14(2)18(20(32)25(26,27)23(28)35)29-21(33)17-11-8-12-31(17)22(34)19(15(3)4)30-24(36)37-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13H2,1-4H3,(H2,28,35)(H,29,33)(H,30,36)/t17-,18-,19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 524.57 g/mol, XLogP of 1.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10815914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).