methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate

C27H30N4O5 — CID 14189552

IUPACmethyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)N1CCC[C@](Cc2ccccc2)(NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C27H30N4O5/c1-35-24(32)23(15-22-17-28-19-29-22)31-14-8-13-27(25(31)33,16-20-9-4-2-5-10-20)30-26(34)36-18-21-11-6-3-7-12-21/h2-7,9-12,17,19,23H,8,13-16,18H2,1H3,(H,28,29)(H,30,34)/t23-,27+/m0/s1
InChIKeyAJPLHSFEEDPTIJ-WNCULLNHSA-N
MW490.56 g/mol
LogP3.02
Rot. Bonds9

About methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 14189552) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate
PubChem CID14189552
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Namemethyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)N1CCC[C@](Cc2ccccc2)(NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C27H30N4O5/c1-35-24(32)23(15-22-17-28-19-29-22)31-14-8-13-27(25(31)33,16-20-9-4-2-5-10-20)30-26(34)36-18-21-11-6-3-7-12-21/h2-7,9-12,17,19,23H,8,13-16,18H2,1H3,(H,28,29)(H,30,34)/t23-,27+/m0/s1
InChIKeyAJPLHSFEEDPTIJ-WNCULLNHSA-N
XLogP3.02
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoate
CID 26914668
benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate
CID 70062322
benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate
CID 56615869
methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate
CID 58990410
methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
CID 174462509
dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate
CID 23245054
benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 57074611

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate (CID 14189552) is methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)N1CCC[C@](Cc2ccccc2)(NC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is AJPLHSFEEDPTIJ-WNCULLNHSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-35-24(32)23(15-22-17-28-19-29-22)31-14-8-13-27(25(31)33,16-20-9-4-2-5-10-20)30-26(34)36-18-21-11-6-3-7-12-21/h2-7,9-12,17,19,23H,8,13-16,18H2,1H3,(H,28,29)(H,30,34)/t23-,27+/m0/s1.
What are the key properties of methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 490.56 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R)-3-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 14189552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).