1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide

C27H30N4O3 — CID 122572977

IUPAC1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
SMILESNC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccn1)c1ccccc1
InChIInChI=1S/C27H30N4O3/c28-23(17-19-11-13-22(32)14-12-19)27(34)31-16-6-10-25(31)26(33)30-24(20-7-2-1-3-8-20)18-21-9-4-5-15-29-21/h1-5,7-9,11-15,23-25,32H,6,10,16-18,28H2,(H,30,33)
InChIKeyYXNDGQHSSKBCFK-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.75
Rot. Bonds8

About 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide

1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide (PubChem CID 122572977) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
PubChem CID122572977
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
SMILESNC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccn1)c1ccccc1
InChIInChI=1S/C27H30N4O3/c28-23(17-19-11-13-22(32)14-12-19)27(34)31-16-6-10-25(31)26(33)30-24(20-7-2-1-3-8-20)18-21-9-4-5-15-29-21/h1-5,7-9,11-15,23-25,32H,6,10,16-18,28H2,(H,30,33)
InChIKeyYXNDGQHSSKBCFK-UHFFFAOYSA-N
XLogP2.75
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-diaminohexanoyl)-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 123233859
1-(2-aminoacetyl)-N-(1-phenyl-2-pyridin-2-ylethyl)piperidine-2-carboxamide
CID 134541281
(2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one
CID 166762831
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 75023387
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 101002561
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 14681104
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 71575982
tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 123791716

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide (CID 122572977) is 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide is NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccn1)c1ccccc1.
What is the InChIKey of 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
The InChIKey is YXNDGQHSSKBCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c28-23(17-19-11-13-22(32)14-12-19)27(34)31-16-6-10-25(31)26(33)30-24(20-7-2-1-3-8-20)18-21-9-4-5-15-29-21/h1-5,7-9,11-15,23-25,32H,6,10,16-18,28H2,(H,30,33).
What are the key properties of 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 122572977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).