(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid

C28H31N3O3 — CID 138374620

IUPAC(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid
SMILESCC(CCN[C@H]1C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C1)c1cccnc1
InChIInChI=1S/C28H31N3O3/c1-20(23-13-8-15-29-18-23)14-16-30-24-17-25(28(33)34)31(19-24)27(32)26(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-13,15,18,20,24-26,30H,14,16-17,19H2,1H3,(H,33,34)/t20?,24-,25-/m0/s1
InChIKeyFHWGVVZIYMGQNR-PTOFZMKOSA-N
MW457.57 g/mol
LogP4.05
Rot. Bonds9

About (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid

(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid (PubChem CID 138374620) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid
PubChem CID138374620
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid
SMILESCC(CCN[C@H]1C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C1)c1cccnc1
InChIInChI=1S/C28H31N3O3/c1-20(23-13-8-15-29-18-23)14-16-30-24-17-25(28(33)34)31(19-24)27(32)26(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-13,15,18,20,24-26,30H,14,16-17,19H2,1H3,(H,33,34)/t20?,24-,25-/m0/s1
InChIKeyFHWGVVZIYMGQNR-PTOFZMKOSA-N
XLogP4.05
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid (CID 138374620) is (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid is CC(CCN[C@H]1C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C1)c1cccnc1.
What is the InChIKey of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid?
The InChIKey is FHWGVVZIYMGQNR-PTOFZMKOSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20(23-13-8-15-29-18-23)14-16-30-24-17-25(28(33)34)31(19-24)27(32)26(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-13,15,18,20,24-26,30H,14,16-17,19H2,1H3,(H,33,34)/t20?,24-,25-/m0/s1.
What are the key properties of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid has a molecular weight of 457.57 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-pyridin-3-ylbutylamino)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138374620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).