(2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one

C31H39N3O4 — CID 22860069

IUPAC(2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one
SMILESO=C(COc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N1CCCCC1
InChIInChI=1S/C31H39N3O4/c35-29(23-38-25-14-6-2-7-15-25)26-16-10-20-33(26)30(36)27-17-11-21-34(27)31(37)28(32-18-8-3-9-19-32)22-24-12-4-1-5-13-24/h1-2,4-7,12-15,26-28H,3,8-11,16-23H2/t26-,27-,28-/m0/s1
InChIKeyNJEWROQHSZHLMI-KCHLEUMXSA-N
MW517.67 g/mol
LogP3.71
Rot. Bonds9

About (2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one

(2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one (PubChem CID 22860069) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one
PubChem CID22860069
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Name(2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one
SMILESO=C(COc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N1CCCCC1
InChIInChI=1S/C31H39N3O4/c35-29(23-38-25-14-6-2-7-15-25)26-16-10-20-33(26)30(36)27-17-11-21-34(27)31(37)28(32-18-8-3-9-19-32)22-24-12-4-1-5-13-24/h1-2,4-7,12-15,26-28H,3,8-11,16-23H2/t26-,27-,28-/m0/s1
InChIKeyNJEWROQHSZHLMI-KCHLEUMXSA-N
XLogP3.71
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048516
N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 66779045
2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 67771461
1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 67771360
1-[1-[1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone
CID 19437053
1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 5024671
1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 110285901
(2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 88646922
(2R)-1-[2-(4-phenylmethoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370502
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
(2R)-1-[(5R)-2,5-dibenzyl-6-oxo-6-pyrrolidin-1-ylhexanoyl]pyrrolidine-2-carboxylic acid
CID 140994321
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one (CID 22860069) is (2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one is O=C(COc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one?
The InChIKey is NJEWROQHSZHLMI-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H39N3O4/c35-29(23-38-25-14-6-2-7-15-25)26-16-10-20-33(26)30(36)27-17-11-21-34(27)31(37)28(32-18-8-3-9-19-32)22-24-12-4-1-5-13-24/h1-2,4-7,12-15,26-28H,3,8-11,16-23H2/t26-,27-,28-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one?
(2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one has a molecular weight of 517.67 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 22860069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).