benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate

C24H36N2O7 — CID 163475613

IUPACbenzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate
SMILESC[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C24H36N2O7/c1-17-12-19(27)13-26(17)23(30)22(24(2,3)4)25-20(28)15-31-10-11-32-16-21(29)33-14-18-8-6-5-7-9-18/h5-9,17,19,22,27H,10-16H2,1-4H3,(H,25,28)/t17-,19-,22-/m1/s1
InChIKeyCADCDIGEMXSOQO-SFGWALBWSA-N
MW464.56 g/mol
LogP1.28
Rot. Bonds11

About benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate

benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate (PubChem CID 163475613) has the molecular formula C24H36N2O7 and a molecular weight of 464.56 g/mol. Its IUPAC name is benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate
PubChem CID163475613
Molecular FormulaC24H36N2O7
Molecular Weight464.56 g/mol
Exact Mass464.25
IUPAC Namebenzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate
SMILESC[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C24H36N2O7/c1-17-12-19(27)13-26(17)23(30)22(24(2,3)4)25-20(28)15-31-10-11-32-16-21(29)33-14-18-8-6-5-7-9-18/h5-9,17,19,22,27H,10-16H2,1-4H3,(H,25,28)/t17-,19-,22-/m1/s1
InChIKeyCADCDIGEMXSOQO-SFGWALBWSA-N
XLogP1.28
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate with MolForge

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Related Compounds

benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143102515
1-fluoro-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide
CID 174285688
methyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 168917474
2-[2-(carboxymethoxy)ethoxy]acetic acid;2-[2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]acetic acid
CID 158939829
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
CID 58815013
(2S)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167079965
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane
CID 161381648
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
2-[2-[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 138693615
(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 177375259

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate?
The IUPAC name of benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate (CID 163475613) is benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate.
What is the SMILES notation for benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate?
The canonical SMILES for benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate is C[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCC(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate?
The InChIKey is CADCDIGEMXSOQO-SFGWALBWSA-N. The full InChI is InChI=1S/C24H36N2O7/c1-17-12-19(27)13-26(17)23(30)22(24(2,3)4)25-20(28)15-31-10-11-32-16-21(29)33-14-18-8-6-5-7-9-18/h5-9,17,19,22,27H,10-16H2,1-4H3,(H,25,28)/t17-,19-,22-/m1/s1.
What are the key properties of benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate?
benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate has a molecular weight of 464.56 g/mol, XLogP of 1.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate is sourced from PubChem (CID 163475613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).