(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid

C41H46N2O8 — CID 159048942

IUPAC(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2)CC[C@H]1C(=O)O.O=C(O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3)cc2)N1
InChIInChI=1S/C23H27NO5.C18H19NO3/c1-23(2,3)29-22(27)24-19(13-14-20(24)21(25)26)17-9-11-18(12-10-17)28-15-16-7-5-4-6-8-16;20-18(21)17-11-10-16(19-17)14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h4-12,19-20H,13-15H2,1-3H3,(H,25,26);1-9,16-17,19H,10-12H2,(H,20,21)/t19-,20+;16-,17+/m11/s1
InChIKeyJXAAMZSOIWOPAW-FRTUMVCZSA-N
MW694.83 g/mol
LogP7.93
Rot. Bonds10

About (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid

(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 159048942) has the molecular formula C41H46N2O8 and a molecular weight of 694.83 g/mol. Its IUPAC name is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid
PubChem CID159048942
Molecular FormulaC41H46N2O8
Molecular Weight694.83 g/mol
Exact Mass694.33
IUPAC Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2)CC[C@H]1C(=O)O.O=C(O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3)cc2)N1
InChIInChI=1S/C23H27NO5.C18H19NO3/c1-23(2,3)29-22(27)24-19(13-14-20(24)21(25)26)17-9-11-18(12-10-17)28-15-16-7-5-4-6-8-16;20-18(21)17-11-10-16(19-17)14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h4-12,19-20H,13-15H2,1-3H3,(H,25,26);1-9,16-17,19H,10-12H2,(H,20,21)/t19-,20+;16-,17+/m11/s1
InChIKeyJXAAMZSOIWOPAW-FRTUMVCZSA-N
XLogP7.93
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

5-(4-benzyloxyphenyl)-4S-(7-phenylheptanoylamino)pentanoic acid
CID 69243494
(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-(4-pentyloxy-phenyl)-propionic acid
CID 10389159
1-[5-Benzoylamino-6-(4-benzyloxy-phenyl)-4-oxo-hexanoyl]-pyrrolidine-2-carboxylic acid benzyl ester
CID 12854279
1-[5-Benzoylamino-6-(4-benzyloxy-phenyl)-4-oxo-hexanoyl]-pyrrolidine-2-carboxylic acid
CID 44384727
(2S)-2-[[2-[[(3S)-3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 44398740
(S)-2-[(R)-2-(4-Benzyloxy-phenyl)-2-(15-{(S)-1-[(R)-1-(1-carbamoyl-2-hydroxy-ethylcarbamoyl)-2-methyl-butylcarbamoyl]-2-hydroxy-propylcarbamoyl}-pentadecanoylamino)-acetylamino]-3-phenyl-propionic acid
CID 44401301
(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[methyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 168281940
methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[methyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxylate
CID 168283411
(2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid
CID 134349100
4-{(S)-5-[Bis-(4-benzyloxy-benzyl)-amino]-5-[3-(4-{3-[(R)-2-[bis-(4-benzyloxy-benzyl)-amino]-6-(4-carboxy-butyrylamino)-hexanoylamino]-propoxy}-butoxy)-propylcarbamoyl]-pentylcarbamoyl}-butyric acid
CID 44302559
4-{(R)-5-[Bis-(4-benzyloxy-benzyl)-amino]-5-[2-(2-{2-[(S)-2-[bis-(4-benzyloxy-benzyl)-amino]-6-(4-carboxy-butyrylamino)-hexanoylamino]-ethoxy}-ethoxy)-ethylcarbamoyl]-pentylcarbamoyl}-butyric acid
CID 44302802
(S)-6-Amino-2-[bis-(4-benzyloxy-benzyl)-amino]-hexanoic acid methyl ester
CID 44302942

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid (CID 159048942) is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2)CC[C@H]1C(=O)O.O=C(O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3)cc2)N1.
What is the InChIKey of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JXAAMZSOIWOPAW-FRTUMVCZSA-N. The full InChI is InChI=1S/C23H27NO5.C18H19NO3/c1-23(2,3)29-22(27)24-19(13-14-20(24)21(25)26)17-9-11-18(12-10-17)28-15-16-7-5-4-6-8-16;20-18(21)17-11-10-16(19-17)14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h4-12,19-20H,13-15H2,1-3H3,(H,25,26);1-9,16-17,19H,10-12H2,(H,20,21)/t19-,20+;16-,17+/m11/s1.
What are the key properties of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 694.83 g/mol, XLogP of 7.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159048942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).