(2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide

C29H33N5O5 — CID 176681498

IUPAC(2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
SMILESCOc1ccccc1[C@@H](N)CC(=O)N1C[C@H](Oc2ccncc2)C[C@H]1C(=O)N[C@@H](Cc1ccncc1)C(C)=O
InChIInChI=1S/C29H33N5O5/c1-19(35)25(15-20-7-11-31-12-8-20)33-29(37)26-16-22(39-21-9-13-32-14-10-21)18-34(26)28(36)17-24(30)23-5-3-4-6-27(23)38-2/h3-14,22,24-26H,15-18,30H2,1-2H3,(H,33,37)/t22-,24+,25+,26+/m1/s1
InChIKeyAKAWCDJAULCFKL-DNZIZEQUSA-N
MW531.61 g/mol
LogP2.24
Rot. Bonds11

About (2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide

(2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide (PubChem CID 176681498) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is (2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
PubChem CID176681498
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC Name(2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
SMILESCOc1ccccc1[C@@H](N)CC(=O)N1C[C@H](Oc2ccncc2)C[C@H]1C(=O)N[C@@H](Cc1ccncc1)C(C)=O
InChIInChI=1S/C29H33N5O5/c1-19(35)25(15-20-7-11-31-12-8-20)33-29(37)26-16-22(39-21-9-13-32-14-10-21)18-34(26)28(36)17-24(30)23-5-3-4-6-27(23)38-2/h3-14,22,24-26H,15-18,30H2,1-2H3,(H,33,37)/t22-,24+,25+,26+/m1/s1
InChIKeyAKAWCDJAULCFKL-DNZIZEQUSA-N
XLogP2.24
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
CID 176681528
(2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide
CID 176681520
methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate
CID 176681428
(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane
CID 176681493
(2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 176681367
methyl (2S)-2-[[(2S,4S)-1-[(5R)-5-amino-6-sulfanylhexanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 15908528
(2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
CID 71624114
(2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 176681484
(2S,4S)-N-methyl-1-(3-phenylpropanoyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198752
(2S,4S)-1-[2-(2-methoxyethoxy)acetyl]-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198236
tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
CID 73214403
(2R,4S)-N-(2-methoxyethyl)-4-phenoxy-1-propanoylpyrrolidine-2-carboxamide
CID 110196958

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide (CID 176681498) is (2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide is COc1ccccc1[C@@H](N)CC(=O)N1C[C@H](Oc2ccncc2)C[C@H]1C(=O)N[C@@H](Cc1ccncc1)C(C)=O.
What is the InChIKey of (2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide?
The InChIKey is AKAWCDJAULCFKL-DNZIZEQUSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-19(35)25(15-20-7-11-31-12-8-20)33-29(37)26-16-22(39-21-9-13-32-14-10-21)18-34(26)28(36)17-24(30)23-5-3-4-6-27(23)38-2/h3-14,22,24-26H,15-18,30H2,1-2H3,(H,33,37)/t22-,24+,25+,26+/m1/s1.
What are the key properties of (2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176681498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).