benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate

C27H32N4O6 — CID 3119490

IUPACbenzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)C(NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C27H32N4O6/c1-17(2)23(26(35)29-20(24(28)33)15-18-9-5-3-6-10-18)30-25(34)21-13-14-22(32)31(21)27(36)37-16-19-11-7-4-8-12-19/h3-12,17,20-21,23H,13-16H2,1-2H3,(H2,28,33)(H,29,35)(H,30,34)
InChIKeyDLFHEIGEXIHSSE-UHFFFAOYSA-N
MW508.58 g/mol
LogP1.67
Rot. Bonds10

About benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate

benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 3119490) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID3119490
Molecular FormulaC27H32N4O6
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC Namebenzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)C(NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C27H32N4O6/c1-17(2)23(26(35)29-20(24(28)33)15-18-9-5-3-6-10-18)30-25(34)21-13-14-22(32)31(21)27(36)37-16-19-11-7-4-8-12-19/h3-12,17,20-21,23H,13-16H2,1-2H3,(H2,28,33)(H,29,35)(H,30,34)
InChIKeyDLFHEIGEXIHSSE-UHFFFAOYSA-N
XLogP1.67
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 51420400
benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 3119491
benzyl (5R)-2-oxo-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126005827
benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131710410
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
benzyl (5R)-2-oxo-5-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684653
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide
CID 11739138
benzyl N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 4248502
benzyl 2-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
CID 4528753
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
benzyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 3704549

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate (CID 3119490) is benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate is CC(C)C(NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O.
What is the InChIKey of benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is DLFHEIGEXIHSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-17(2)23(26(35)29-20(24(28)33)15-18-9-5-3-6-10-18)30-25(34)21-13-14-22(32)31(21)27(36)37-16-19-11-7-4-8-12-19/h3-12,17,20-21,23H,13-16H2,1-2H3,(H2,28,33)(H,29,35)(H,30,34).
What are the key properties of benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?
benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 3119490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).