(2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid

C26H32N2O6 — CID 70066747

IUPAC(2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)NC(CCc2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H32N2O6/c1-18(24(29)28-16-21(33-2)15-23(28)25(30)31)27-22(14-13-19-9-5-3-6-10-19)26(32)34-17-20-11-7-4-8-12-20/h3-12,18,21-23,27H,13-17H2,1-2H3,(H,30,31)/t18-,21-,22?,23-/m0/s1
InChIKeyVFNZYVFCPBNACR-FRZUCZBTSA-N
MW468.55 g/mol
LogP2.41
Rot. Bonds11

About (2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70066747) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70066747
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name(2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)NC(CCc2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H32N2O6/c1-18(24(29)28-16-21(33-2)15-23(28)25(30)31)27-22(14-13-19-9-5-3-6-10-19)26(32)34-17-20-11-7-4-8-12-20/h3-12,18,21-23,27H,13-17H2,1-2H3,(H,30,31)/t18-,21-,22?,23-/m0/s1
InChIKeyVFNZYVFCPBNACR-FRZUCZBTSA-N
XLogP2.41
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822703
4-methoxy-1-(2-methyl-5-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 120534377
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(6S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-c]pyridine-6-carboxylic acid
CID 67852560
7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine-6-carboxylic acid
CID 67852426
(3R)-2-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51387704
(2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 70443369
(2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide
CID 159072036
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103064
benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate
CID 14801869
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 70066747) is (2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid is CO[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)NC(CCc2ccccc2)C(=O)OCc2ccccc2)C1.
What is the InChIKey of (2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VFNZYVFCPBNACR-FRZUCZBTSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-18(24(29)28-16-21(33-2)15-23(28)25(30)31)27-22(14-13-19-9-5-3-6-10-19)26(32)34-17-20-11-7-4-8-12-20/h3-12,18,21-23,27H,13-17H2,1-2H3,(H,30,31)/t18-,21-,22?,23-/m0/s1.
What are the key properties of (2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 468.55 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70066747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).