benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C23H33N3O6 — CID 21142141

IUPACbenzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(C)CC
InChIInChI=1S/C23H33N3O6/c1-4-16(3)20(22(29)24-14-19(27)31-5-2)25-21(28)18-12-9-13-26(18)23(30)32-15-17-10-7-6-8-11-17/h6-8,10-11,16,18,20H,4-5,9,12-15H2,1-3H3,(H,24,29)(H,25,28)/t16?,18-,20-/m0/s1
InChIKeyVOMSYSMCOPCDBA-WNPSOCMYSA-N
MW447.53 g/mol
LogP2.00
Rot. Bonds10

About benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 21142141) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID21142141
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Namebenzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(C)CC
InChIInChI=1S/C23H33N3O6/c1-4-16(3)20(22(29)24-14-19(27)31-5-2)25-21(28)18-12-9-13-26(18)23(30)32-15-17-10-7-6-8-11-17/h6-8,10-11,16,18,20H,4-5,9,12-15H2,1-3H3,(H,24,29)(H,25,28)/t16?,18-,20-/m0/s1
InChIKeyVOMSYSMCOPCDBA-WNPSOCMYSA-N
XLogP2.00
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 163199667
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CID 4092929
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CID 18635168
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CID 10869549
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
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 21142141) is benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CCOC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(C)CC.
What is the InChIKey of benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VOMSYSMCOPCDBA-WNPSOCMYSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-4-16(3)20(22(29)24-14-19(27)31-5-2)25-21(28)18-12-9-13-26(18)23(30)32-15-17-10-7-6-8-11-17/h6-8,10-11,16,18,20H,4-5,9,12-15H2,1-3H3,(H,24,29)(H,25,28)/t16?,18-,20-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 21142141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).