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

C25H36F2N4O5 — CID 10529707

IUPACbenzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4-oxohexan-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)CN)C(C)C
InChIInChI=1S/C25H36F2N4O5/c1-15(2)19(21(32)25(26,27)14-28)29-22(33)18-11-8-12-31(18)23(34)20(16(3)4)30-24(35)36-13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-20H,8,11-14,28H2,1-4H3,(H,29,33)(H,30,35)/t18-,19-,20-/m0/s1
InChIKeyLCAIRYPZVCLRKX-UFYCRDLUSA-N
MW510.58 g/mol
LogP2.23
Rot. Bonds11

About benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4-oxohexan-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-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10529707) has the molecular formula C25H36F2N4O5 and a molecular weight of 510.58 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4-oxohexan-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-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10529707
Molecular FormulaC25H36F2N4O5
Molecular Weight510.58 g/mol
Exact Mass510.27
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4-oxohexan-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)CN)C(C)C
InChIInChI=1S/C25H36F2N4O5/c1-15(2)19(21(32)25(26,27)14-28)29-22(33)18-11-8-12-31(18)23(34)20(16(3)4)30-24(35)36-13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-20H,8,11-14,28H2,1-4H3,(H,29,33)(H,30,35)/t18-,19-,20-/m0/s1
InChIKeyLCAIRYPZVCLRKX-UFYCRDLUSA-N
XLogP2.23
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4-oxohexan-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-oxohexan-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-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10529707) is benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4-oxohexan-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-oxohexan-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-oxohexan-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)CN)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LCAIRYPZVCLRKX-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H36F2N4O5/c1-15(2)19(21(32)25(26,27)14-28)29-22(33)18-11-8-12-31(18)23(34)20(16(3)4)30-24(35)36-13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-20H,8,11-14,28H2,1-4H3,(H,29,33)(H,30,35)/t18-,19-,20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-amino-5,5-difluoro-2-methyl-4-oxohexan-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-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 510.58 g/mol, XLogP of 2.23, 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-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10529707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).