(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C25H35N3O8 — CID 54059243

IUPAC(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CN(CCC(=O)N2CCC[C@@H]2C(=O)O)CCC(=O)N2CCC[C@@H]2C(=O)O)cc1OC
InChIInChI=1S/C25H35N3O8/c1-35-20-8-7-17(15-21(20)36-2)16-26(13-9-22(29)27-11-3-5-18(27)24(31)32)14-10-23(30)28-12-4-6-19(28)25(33)34/h7-8,15,18-19H,3-6,9-14,16H2,1-2H3,(H,31,32)(H,33,34)/t18-,19-/m1/s1
InChIKeyLYMAFSGFRRXWKA-RTBURBONSA-N
MW505.57 g/mol
LogP1.44
Rot. Bonds12

About (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54059243) has the molecular formula C25H35N3O8 and a molecular weight of 505.57 g/mol. Its IUPAC name is (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54059243
Molecular FormulaC25H35N3O8
Molecular Weight505.57 g/mol
Exact Mass505.24
IUPAC Name(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CN(CCC(=O)N2CCC[C@@H]2C(=O)O)CCC(=O)N2CCC[C@@H]2C(=O)O)cc1OC
InChIInChI=1S/C25H35N3O8/c1-35-20-8-7-17(15-21(20)36-2)16-26(13-9-22(29)27-11-3-5-18(27)24(31)32)14-10-23(30)28-12-4-6-19(28)25(33)34/h7-8,15,18-19H,3-6,9-14,16H2,1-2H3,(H,31,32)(H,33,34)/t18-,19-/m1/s1
InChIKeyLYMAFSGFRRXWKA-RTBURBONSA-N
XLogP1.44
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844
(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137100
(2R)-1-[3-(2,5-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372093
(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54367996
1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid
CID 70040939
(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137099
(2R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79035338
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 47027251
(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 119365861
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110285916
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304
1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]piperidine-2-carboxylic acid
CID 119175739

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 54059243) is (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is COc1ccc(CN(CCC(=O)N2CCC[C@@H]2C(=O)O)CCC(=O)N2CCC[C@@H]2C(=O)O)cc1OC.
What is the InChIKey of (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LYMAFSGFRRXWKA-RTBURBONSA-N. The full InChI is InChI=1S/C25H35N3O8/c1-35-20-8-7-17(15-21(20)36-2)16-26(13-9-22(29)27-11-3-5-18(27)24(31)32)14-10-23(30)28-12-4-6-19(28)25(33)34/h7-8,15,18-19H,3-6,9-14,16H2,1-2H3,(H,31,32)(H,33,34)/t18-,19-/m1/s1.
What are the key properties of (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 505.57 g/mol, XLogP of 1.44, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54059243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).