benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate

C19H24N4O6 — CID 173345337

IUPACbenzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate
SMILESNCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N(CC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N4O6/c20-11-16(25)22-8-4-7-15(22)18(27)21-12-17(26)23(9-10-24)19(28)29-13-14-5-2-1-3-6-14/h1-3,5-6,10,15H,4,7-9,11-13,20H2,(H,21,27)/t15-/m0/s1
InChIKeyMXVQRMAJLJMHAR-HNNXBMFYSA-N
MW404.42 g/mol
LogP-0.58
Rot. Bonds8

About benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate

benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate (PubChem CID 173345337) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate
PubChem CID173345337
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Namebenzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate
SMILESNCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N(CC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N4O6/c20-11-16(25)22-8-4-7-15(22)18(27)21-12-17(26)23(9-10-24)19(28)29-13-14-5-2-1-3-6-14/h1-3,5-6,10,15H,4,7-9,11-13,20H2,(H,21,27)/t15-/m0/s1
InChIKeyMXVQRMAJLJMHAR-HNNXBMFYSA-N
XLogP-0.58
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
benzyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 84576697
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl N-[[(2R)-1-(2-aminoacetyl)piperidin-2-yl]methyl]-N-cyclopropylcarbamate
CID 96553990
[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate
CID 131844741
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate?
The IUPAC name of benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate (CID 173345337) is benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate.
What is the SMILES notation for benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate?
The canonical SMILES for benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate is NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N(CC=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate?
The InChIKey is MXVQRMAJLJMHAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O6/c20-11-16(25)22-8-4-7-15(22)18(27)21-12-17(26)23(9-10-24)19(28)29-13-14-5-2-1-3-6-14/h1-3,5-6,10,15H,4,7-9,11-13,20H2,(H,21,27)/t15-/m0/s1.
What are the key properties of benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate?
benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate has a molecular weight of 404.42 g/mol, XLogP of -0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 173345337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).