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

C32H40F2N4O6 — CID 10077534

IUPACbenzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-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(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C32H40F2N4O6/c1-20(2)25(27(39)32(33,34)30(42)35-18-22-12-7-5-8-13-22)36-28(40)24-16-11-17-38(24)29(41)26(21(3)4)37-31(43)44-19-23-14-9-6-10-15-23/h5-10,12-15,20-21,24-26H,11,16-19H2,1-4H3,(H,35,42)(H,36,40)(H,37,43)/t24-,25-,26-/m0/s1
InChIKeyPHUAMFFLDHJTGD-GSDHBNRESA-N
MW614.69 g/mol
LogP3.59
Rot. Bonds13

About benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-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-(benzylamino)-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10077534) has the molecular formula C32H40F2N4O6 and a molecular weight of 614.69 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-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-(benzylamino)-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10077534
Molecular FormulaC32H40F2N4O6
Molecular Weight614.69 g/mol
Exact Mass614.29
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-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(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C32H40F2N4O6/c1-20(2)25(27(39)32(33,34)30(42)35-18-22-12-7-5-8-13-22)36-28(40)24-16-11-17-38(24)29(41)26(21(3)4)37-31(43)44-19-23-14-9-6-10-15-23/h5-10,12-15,20-21,24-26H,11,16-19H2,1-4H3,(H,35,42)(H,36,40)(H,37,43)/t24-,25-,26-/m0/s1
InChIKeyPHUAMFFLDHJTGD-GSDHBNRESA-N
XLogP3.59
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.69
LogP ≤ 53.59
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-(benzylamino)-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-(benzylamino)-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-(benzylamino)-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10077534) is benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PHUAMFFLDHJTGD-GSDHBNRESA-N. The full InChI is InChI=1S/C32H40F2N4O6/c1-20(2)25(27(39)32(33,34)30(42)35-18-22-12-7-5-8-13-22)36-28(40)24-16-11-17-38(24)29(41)26(21(3)4)37-31(43)44-19-23-14-9-6-10-15-23/h5-10,12-15,20-21,24-26H,11,16-19H2,1-4H3,(H,35,42)(H,36,40)(H,37,43)/t24-,25-,26-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(benzylamino)-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-(benzylamino)-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 614.69 g/mol, XLogP of 3.59, 13 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-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10077534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).