methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate

C23H32N4O5 — CID 134355675

IUPACmethyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(C(=O)[C@@H]2CCCN2C(C)=O)CC1
InChIInChI=1S/C23H32N4O5/c1-17(28)27-10-6-9-20(27)22(30)26-13-11-25(12-14-26)16-21(29)24-19(23(31)32-2)15-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-16H2,1-2H3,(H,24,29)/t19-,20-/m0/s1
InChIKeyDGRJHOMXYDSHLT-PMACEKPBSA-N
MW444.53 g/mol
LogP0.04
Rot. Bonds7

About methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate (PubChem CID 134355675) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
PubChem CID134355675
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Namemethyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(C(=O)[C@@H]2CCCN2C(C)=O)CC1
InChIInChI=1S/C23H32N4O5/c1-17(28)27-10-6-9-20(27)22(30)26-13-11-25(12-14-26)16-21(29)24-19(23(31)32-2)15-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-16H2,1-2H3,(H,24,29)/t19-,20-/m0/s1
InChIKeyDGRJHOMXYDSHLT-PMACEKPBSA-N
XLogP0.04
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 9276582
methyl 2-[[2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 42923933
methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate
CID 134355725
methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 142307847
CID 53495893
CID 53495893
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate
CID 8620452
methyl (2S)-2-[[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 167596044
2-(azepan-1-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 18269301
2-(azocan-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496918
methyl (2S)-2-[[(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 53496041
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate (CID 134355675) is methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(C(=O)[C@@H]2CCCN2C(C)=O)CC1.
What is the InChIKey of methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is DGRJHOMXYDSHLT-PMACEKPBSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-17(28)27-10-6-9-20(27)22(30)26-13-11-25(12-14-26)16-21(29)24-19(23(31)32-2)15-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-16H2,1-2H3,(H,24,29)/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 444.53 g/mol, XLogP of 0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 134355675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).