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

C28H34N4O6 — CID 51420400

IUPACbenzyl (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
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C28H34N4O6/c1-18(2)15-22(26(35)30-21(25(29)34)16-19-9-5-3-6-10-19)31-27(36)23-13-14-24(33)32(23)28(37)38-17-20-11-7-4-8-12-20/h3-12,18,21-23H,13-17H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)/t21-,22-,23+/m1/s1
InChIKeyXNJISPIGUVSARX-ZLNRFVROSA-N
MW522.60 g/mol
LogP2.06
Rot. Bonds11

About 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

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 (PubChem CID 51420400) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID51420400
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Namebenzyl (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
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C28H34N4O6/c1-18(2)15-22(26(35)30-21(25(29)34)16-19-9-5-3-6-10-19)31-27(36)23-13-14-24(33)32(23)28(37)38-17-20-11-7-4-8-12-20/h3-12,18,21-23H,13-17H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)/t21-,22-,23+/m1/s1
InChIKeyXNJISPIGUVSARX-ZLNRFVROSA-N
XLogP2.06
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 3119490
benzyl (5R)-2-oxo-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126005827
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 (4S)-5-amino-4-[[(2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]-5-oxopentanoate
CID 10056214
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
benzyl N-[1-[[4-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]azetidin-1-yl]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138480762
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid
CID 3829991
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H](NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of 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?
The InChIKey is XNJISPIGUVSARX-ZLNRFVROSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-18(2)15-22(26(35)30-21(25(29)34)16-19-9-5-3-6-10-19)31-27(36)23-13-14-24(33)32(23)28(37)38-17-20-11-7-4-8-12-20/h3-12,18,21-23H,13-17H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)/t21-,22-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 522.60 g/mol, XLogP of 2.06, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51420400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).