(3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid

C30H30N4O5S — CID 67533507

IUPAC(3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](NC(=O)Nc2sc3c(ccc(=O)n3-c3ccccc3)c2C(=O)c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C30H30N4O5S/c1-30(2,3)25-21(16-17-33(25)29(38)39)31-28(37)32-26-23(24(36)18-10-6-4-7-11-18)20-14-15-22(35)34(27(20)40-26)19-12-8-5-9-13-19/h4-15,21,25H,16-17H2,1-3H3,(H,38,39)(H2,31,32,37)/t21-,25?/m1/s1
InChIKeyUIKOGTYWKYWDRR-JGKWMGOWSA-N
MW558.66 g/mol
LogP5.57
Rot. Bonds5

About (3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid

(3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 67533507) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is (3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid
PubChem CID67533507
Molecular FormulaC30H30N4O5S
Molecular Weight558.66 g/mol
Exact Mass558.19
IUPAC Name(3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](NC(=O)Nc2sc3c(ccc(=O)n3-c3ccccc3)c2C(=O)c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C30H30N4O5S/c1-30(2,3)25-21(16-17-33(25)29(38)39)31-28(37)32-26-23(24(36)18-10-6-4-7-11-18)20-14-15-22(35)34(27(20)40-26)19-12-8-5-9-13-19/h4-15,21,25H,16-17H2,1-3H3,(H,38,39)(H2,31,32,37)/t21-,25?/m1/s1
InChIKeyUIKOGTYWKYWDRR-JGKWMGOWSA-N
XLogP5.57
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid (CID 67533507) is (3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@H](NC(=O)Nc2sc3c(ccc(=O)n3-c3ccccc3)c2C(=O)c2ccccc2)CCN1C(=O)O.
What is the InChIKey of (3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is UIKOGTYWKYWDRR-JGKWMGOWSA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-30(2,3)25-21(16-17-33(25)29(38)39)31-28(37)32-26-23(24(36)18-10-6-4-7-11-18)20-14-15-22(35)34(27(20)40-26)19-12-8-5-9-13-19/h4-15,21,25H,16-17H2,1-3H3,(H,38,39)(H2,31,32,37)/t21-,25?/m1/s1.
What are the key properties of (3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid?
(3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 558.66 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67533507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).