benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C32H38F2N4O8 — CID 18635169

IUPACbenzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)C(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C32H38F2N4O8/c1-20(2)26(37-29(42)24-15-10-16-38(24)31(44)46-19-22-13-8-5-9-14-22)27(40)32(33,34)30(43)36-23(17-21-11-6-4-7-12-21)28(41)35-18-25(39)45-3/h4-9,11-14,20,23-24,26H,10,15-19H2,1-3H3,(H,35,41)(H,36,43)(H,37,42)/t23-,24?,26?/m0/s1
InChIKeyWAPGTSICPOMVEX-JHUWLELGSA-N
MW644.67 g/mol
LogP2.15
Rot. Bonds14

About benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 18635169) has the molecular formula C32H38F2N4O8 and a molecular weight of 644.67 g/mol. Its IUPAC name is benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID18635169
Molecular FormulaC32H38F2N4O8
Molecular Weight644.67 g/mol
Exact Mass644.27
IUPAC Namebenzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)C(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C32H38F2N4O8/c1-20(2)26(37-29(42)24-15-10-16-38(24)31(44)46-19-22-13-8-5-9-14-22)27(40)32(33,34)30(43)36-23(17-21-11-6-4-7-12-21)28(41)35-18-25(39)45-3/h4-9,11-14,20,23-24,26H,10,15-19H2,1-3H3,(H,35,41)(H,36,43)(H,37,42)/t23-,24?,26?/m0/s1
InChIKeyWAPGTSICPOMVEX-JHUWLELGSA-N
XLogP2.15
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.67
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 18635169) is benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)C(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WAPGTSICPOMVEX-JHUWLELGSA-N. The full InChI is InChI=1S/C32H38F2N4O8/c1-20(2)26(37-29(42)24-15-10-16-38(24)31(44)46-19-22-13-8-5-9-14-22)27(40)32(33,34)30(43)36-23(17-21-11-6-4-7-12-21)28(41)35-18-25(39)45-3/h4-9,11-14,20,23-24,26H,10,15-19H2,1-3H3,(H,35,41)(H,36,43)(H,37,42)/t23-,24?,26?/m0/s1.
What are the key properties of benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 644.67 g/mol, XLogP of 2.15, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18635169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).