(3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one

C29H36N2O7 — CID 142629278

IUPAC(3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one
SMILESCOc1ccc(OCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2[C@@H](COCc2ccccc2)C(=O)CO)cc1
InChIInChI=1S/C29H36N2O7/c1-36-22-11-13-23(14-12-22)38-20-28(34)30-15-6-10-26(30)29(35)31-16-5-9-25(31)24(27(33)17-32)19-37-18-21-7-3-2-4-8-21/h2-4,7-8,11-14,24-26,32H,5-6,9-10,15-20H2,1H3/t24-,25+,26+/m1/s1
InChIKeyVYKMJQSFKXXJDG-ZNZIZOMTSA-N
MW524.61 g/mol
LogP2.45
Rot. Bonds12

About (3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one

(3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one (PubChem CID 142629278) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is (3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one.

Molecular Properties

Compound Name(3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one
PubChem CID142629278
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name(3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one
SMILESCOc1ccc(OCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2[C@@H](COCc2ccccc2)C(=O)CO)cc1
InChIInChI=1S/C29H36N2O7/c1-36-22-11-13-23(14-12-22)38-20-28(34)30-15-6-10-26(30)29(35)31-16-5-9-25(31)24(27(33)17-32)19-37-18-21-7-3-2-4-8-21/h2-4,7-8,11-14,24-26,32H,5-6,9-10,15-20H2,1H3/t24-,25+,26+/m1/s1
InChIKeyVYKMJQSFKXXJDG-ZNZIZOMTSA-N
XLogP2.45
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one with MolForge

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Related Compounds

1-[1-[1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone
CID 19437053
2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 67771461
1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048630
benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70050759
(2R)-1-[2-(4-phenylmethoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370502
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 112766807
benzyl (2S)-2-[(2S)-2-[1-hydroxy-2-[(R)-(4-methoxyphenyl)sulfinyl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 57257843
1-[2-(4-methoxyphenoxy)acetyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134033114
(2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 162739427
1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 110285901
2-(4-methoxyphenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 4541588
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023

Frequently Asked Questions

What is the IUPAC name of (3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one?
The IUPAC name of (3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one (CID 142629278) is (3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one.
What is the SMILES notation for (3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one?
The canonical SMILES for (3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one is COc1ccc(OCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2[C@@H](COCc2ccccc2)C(=O)CO)cc1.
What is the InChIKey of (3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one?
The InChIKey is VYKMJQSFKXXJDG-ZNZIZOMTSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-36-22-11-13-23(14-12-22)38-20-28(34)30-15-6-10-26(30)29(35)31-16-5-9-25(31)24(27(33)17-32)19-37-18-21-7-3-2-4-8-21/h2-4,7-8,11-14,24-26,32H,5-6,9-10,15-20H2,1H3/t24-,25+,26+/m1/s1.
What are the key properties of (3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one?
(3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one has a molecular weight of 524.61 g/mol, XLogP of 2.45, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one is sourced from PubChem (CID 142629278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).