benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate

C21H29N3O5 — CID 175709032

IUPACbenzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate
SMILESCC(C)C[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C21H29N3O5/c1-14(2)11-16(22)20(27)23-12-18(25)24-10-6-9-17(24)19(26)21(28)29-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13,22H2,1-2H3,(H,23,27)/t16-,17-/m0/s1
InChIKeyGEWPVPCQBZKLGI-IRXDYDNUSA-N
MW403.48 g/mol
LogP0.78
Rot. Bonds9

About benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate

benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate (PubChem CID 175709032) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate.

Molecular Properties

Compound Namebenzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate
PubChem CID175709032
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namebenzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate
SMILESCC(C)C[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C21H29N3O5/c1-14(2)11-16(22)20(27)23-12-18(25)24-10-6-9-17(24)19(26)21(28)29-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13,22H2,1-2H3,(H,23,27)/t16-,17-/m0/s1
InChIKeyGEWPVPCQBZKLGI-IRXDYDNUSA-N
XLogP0.78
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate with MolForge

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Related Compounds

1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
(2S)-1-[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 70685975
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22705517
methyl (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 98150484
methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 124772891
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 78224570
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide
CID 178178330
(4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 78318696

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate?
The IUPAC name of benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate (CID 175709032) is benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate.
What is the SMILES notation for benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate?
The canonical SMILES for benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate is CC(C)C[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate?
The InChIKey is GEWPVPCQBZKLGI-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-14(2)11-16(22)20(27)23-12-18(25)24-10-6-9-17(24)19(26)21(28)29-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13,22H2,1-2H3,(H,23,27)/t16-,17-/m0/s1.
What are the key properties of benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate?
benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate has a molecular weight of 403.48 g/mol, XLogP of 0.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate is sourced from PubChem (CID 175709032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).