(2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid

C25H34N4O4 — CID 70655897

IUPAC(2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc(C[C@@H]2CC[C@H](C(O)c3ccc(NC(C)(C)C)nc3)N2C(=O)O)cc1
InChIInChI=1S/C25H34N4O4/c1-25(2,3)27-21-13-10-18(15-26-21)22(30)20-12-11-19(29(20)24(32)33)14-16-6-8-17(9-7-16)23(31)28(4)5/h6-10,13,15,19-20,22,30H,11-12,14H2,1-5H3,(H,26,27)(H,32,33)/t19-,20+,22?/m0/s1
InChIKeyYTWSMTIONBCGQP-RJKSWSIASA-N
MW454.57 g/mol
LogP3.78
Rot. Bonds6

About (2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid

(2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 70655897) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID70655897
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name(2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc(C[C@@H]2CC[C@H](C(O)c3ccc(NC(C)(C)C)nc3)N2C(=O)O)cc1
InChIInChI=1S/C25H34N4O4/c1-25(2,3)27-21-13-10-18(15-26-21)22(30)20-12-11-19(29(20)24(32)33)14-16-6-8-17(9-7-16)23(31)28(4)5/h6-10,13,15,19-20,22,30H,11-12,14H2,1-5H3,(H,26,27)(H,32,33)/t19-,20+,22?/m0/s1
InChIKeyYTWSMTIONBCGQP-RJKSWSIASA-N
XLogP3.78
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid (CID 70655897) is (2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid is CN(C)C(=O)c1ccc(C[C@@H]2CC[C@H](C(O)c3ccc(NC(C)(C)C)nc3)N2C(=O)O)cc1.
What is the InChIKey of (2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is YTWSMTIONBCGQP-RJKSWSIASA-N. The full InChI is InChI=1S/C25H34N4O4/c1-25(2,3)27-21-13-10-18(15-26-21)22(30)20-12-11-19(29(20)24(32)33)14-16-6-8-17(9-7-16)23(31)28(4)5/h6-10,13,15,19-20,22,30H,11-12,14H2,1-5H3,(H,26,27)(H,32,33)/t19-,20+,22?/m0/s1.
What are the key properties of (2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid?
(2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70655897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).