methyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate

C23H34N2O4 — CID 175838166

IUPACmethyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CC1CCC(=O)N1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C23H34N2O4/c1-15(2)12-20(23(28)29-5)24-21(26)13-19-10-11-22(27)25(19)14-17-6-8-18(9-7-17)16(3)4/h6-9,15-16,19-20H,10-14H2,1-5H3,(H,24,26)/t19?,20-/m0/s1
InChIKeyRSLHLROBCOCLFN-ANYOKISRSA-N
MW402.54 g/mol
LogP3.39
Rot. Bonds9

About methyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate (PubChem CID 175838166) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate
PubChem CID175838166
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Namemethyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CC1CCC(=O)N1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C23H34N2O4/c1-15(2)12-20(23(28)29-5)24-21(26)13-19-10-11-22(27)25(19)14-17-6-8-18(9-7-17)16(3)4/h6-9,15-16,19-20H,10-14H2,1-5H3,(H,24,26)/t19?,20-/m0/s1
InChIKeyRSLHLROBCOCLFN-ANYOKISRSA-N
XLogP3.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate (CID 175838166) is methyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CC1CCC(=O)N1Cc1ccc(C(C)C)cc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate?
The InChIKey is RSLHLROBCOCLFN-ANYOKISRSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-15(2)12-20(23(28)29-5)24-21(26)13-19-10-11-22(27)25(19)14-17-6-8-18(9-7-17)16(3)4/h6-9,15-16,19-20H,10-14H2,1-5H3,(H,24,26)/t19?,20-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate has a molecular weight of 402.54 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[2-[5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetyl]amino]pentanoate is sourced from PubChem (CID 175838166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).