(4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate

C28H34N2O6 — CID 163667713

IUPAC(4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CN(C(=O)[C@H](C)NC(=O)OCc2ccccc2)C[C@@]1(C)C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C28H34N2O6/c1-5-9-23-16-30(25(31)20(2)29-27(33)36-18-21-10-7-6-8-11-21)19-28(23,3)26(32)35-17-22-12-14-24(34-4)15-13-22/h5-8,10-15,20,23H,1,9,16-19H2,2-4H3,(H,29,33)/t20-,23-,28+/m0/s1
InChIKeyIZXOGXSWQMUWDN-JMFZDZGDSA-N
MW494.59 g/mol
LogP4.09
Rot. Bonds10

About (4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate

(4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 163667713) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID163667713
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name(4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CN(C(=O)[C@H](C)NC(=O)OCc2ccccc2)C[C@@]1(C)C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C28H34N2O6/c1-5-9-23-16-30(25(31)20(2)29-27(33)36-18-21-10-7-6-8-11-21)19-28(23,3)26(32)35-17-22-12-14-24(34-4)15-13-22/h5-8,10-15,20,23H,1,9,16-19H2,2-4H3,(H,29,33)/t20-,23-,28+/m0/s1
InChIKeyIZXOGXSWQMUWDN-JMFZDZGDSA-N
XLogP4.09
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 24653471
benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate
CID 10504668
benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 44520483
benzyl N-[(2R)-1-[(3R)-3-(methanesulfonamidomethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51727543
benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 59360989
benzyl N-[(2R)-1-(5-methoxyindol-1-yl)propan-2-yl]carbamate
CID 178146603
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate (CID 163667713) is (4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate is C=CC[C@H]1CN(C(=O)[C@H](C)NC(=O)OCc2ccccc2)C[C@@]1(C)C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is IZXOGXSWQMUWDN-JMFZDZGDSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-5-9-23-16-30(25(31)20(2)29-27(33)36-18-21-10-7-6-8-11-21)19-28(23,3)26(32)35-17-22-12-14-24(34-4)15-13-22/h5-8,10-15,20,23H,1,9,16-19H2,2-4H3,(H,29,33)/t20-,23-,28+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
(4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (3S,4R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-4-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 163667713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).