benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C21H31N3O5 — CID 23316628

IUPACbenzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)CC(OCC1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O
InChIInChI=1S/C21H31N3O5/c1-15(2)11-18(20(26)23-12-19(22)25)28-14-17-9-6-10-24(17)21(27)29-13-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyDCNBWJUNDKDUSH-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.82
Rot. Bonds10

About benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 23316628) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID23316628
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namebenzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)CC(OCC1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O
InChIInChI=1S/C21H31N3O5/c1-15(2)11-18(20(26)23-12-19(22)25)28-14-17-9-6-10-24(17)21(27)29-13-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyDCNBWJUNDKDUSH-UHFFFAOYSA-N
XLogP1.82
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 23316628) is benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)CC(OCC1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O.
What is the InChIKey of benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is DCNBWJUNDKDUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-15(2)11-18(20(26)23-12-19(22)25)28-14-17-9-6-10-24(17)21(27)29-13-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H2,22,25)(H,23,26).
What are the key properties of benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23316628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).