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

C32H42F2N4O5 — CID 10531634

IUPACbenzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-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)CNCc1ccccc1)C(C)C
InChIInChI=1S/C32H42F2N4O5/c1-21(2)26(28(39)32(33,34)20-35-18-23-12-7-5-8-13-23)36-29(40)25-16-11-17-38(25)30(41)27(22(3)4)37-31(42)43-19-24-14-9-6-10-15-24/h5-10,12-15,21-22,25-27,35H,11,16-20H2,1-4H3,(H,36,40)(H,37,42)/t25-,26-,27-/m0/s1
InChIKeyKWCCWBZUPUZZAX-QKDODKLFSA-N
MW600.71 g/mol
LogP4.06
Rot. Bonds14

About benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-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-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10531634) has the molecular formula C32H42F2N4O5 and a molecular weight of 600.71 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-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-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10531634
Molecular FormulaC32H42F2N4O5
Molecular Weight600.71 g/mol
Exact Mass600.31
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-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)CNCc1ccccc1)C(C)C
InChIInChI=1S/C32H42F2N4O5/c1-21(2)26(28(39)32(33,34)20-35-18-23-12-7-5-8-13-23)36-29(40)25-16-11-17-38(25)30(41)27(22(3)4)37-31(42)43-19-24-14-9-6-10-15-24/h5-10,12-15,21-22,25-27,35H,11,16-20H2,1-4H3,(H,36,40)(H,37,42)/t25-,26-,27-/m0/s1
InChIKeyKWCCWBZUPUZZAX-QKDODKLFSA-N
XLogP4.06
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.71
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-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-(benzylamino)-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-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10531634) is benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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)CNCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KWCCWBZUPUZZAX-QKDODKLFSA-N. The full InChI is InChI=1S/C32H42F2N4O5/c1-21(2)26(28(39)32(33,34)20-35-18-23-12-7-5-8-13-23)36-29(40)25-16-11-17-38(25)30(41)27(22(3)4)37-31(42)43-19-24-14-9-6-10-15-24/h5-10,12-15,21-22,25-27,35H,11,16-20H2,1-4H3,(H,36,40)(H,37,42)/t25-,26-,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-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-(benzylamino)-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 600.71 g/mol, XLogP of 4.06, 14 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-(benzylamino)-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 10531634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).